GENERAL INFO

Title: chlorsulfuron_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431512
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -3.0125 3.0485 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8869 -147.0688 -152.1529 5.8979 -14.0710 -3.5809

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374971 Eh
Zero-point correction 0.250222 Eh
Thermal correction to Energy 0.271642 Eh
Thermal correction to Enthalpy 0.272586 Eh
Thermal correction to Gibbs Free Energy 0.196920 Eh
Sum of electronic and zero-point Energies -1897.653528 Eh
Sum of electronic and thermal Energies -1897.632108 Eh
Sum of electronic and thermal Enthalpies -1897.631164 Eh
Sum of electronic and thermal Free Energies -1897.706829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -3.0125 3.0485 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8869 -147.0688 -152.1529 5.8979 -14.0710 -3.5809

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374971 Eh

Energy Value Units
HF -1897.9037497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -3.0125 3.0485 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8869 -147.0688 -152.1529 5.8979 -14.0710 -3.5809

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374971 Eh

Energy Value Units
HF -1897.9037497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -3.0125 3.0485 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8869 -147.0688 -152.1529 5.8979 -14.0710 -3.5809

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1898.03749775 Eh

Energy Value Units
HF -1898.0374978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 -2.8073 2.9627 4.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1567 -145.9986 -151.0573 5.8044 -13.5184 -3.2845

Report data Creative Commons License
This HTML file Creative Commons License