GENERAL INFO

Title: cinosulfuron_CONF91_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431495
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
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: -1781.97524574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0955 2.4953 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7256 -166.2422 -178.8308 -13.7506 3.3421 4.1174

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524574 Eh
Zero-point correction 0.359307 Eh
Thermal correction to Energy 0.386441 Eh
Thermal correction to Enthalpy 0.387385 Eh
Thermal correction to Gibbs Free Energy 0.299948 Eh
Sum of electronic and zero-point Energies -1781.615939 Eh
Sum of electronic and thermal Energies -1781.588805 Eh
Sum of electronic and thermal Enthalpies -1781.587861 Eh
Sum of electronic and thermal Free Energies -1781.675298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0955 2.4953 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7256 -166.2422 -178.8308 -13.7506 3.3421 4.1174

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524574 Eh

Energy Value Units
HF -1781.9752457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0955 2.4953 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7256 -166.2422 -178.8308 -13.7506 3.3421 4.1174

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524574 Eh

Energy Value Units
HF -1781.9752457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0955 2.4953 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7256 -166.2422 -178.8308 -13.7506 3.3421 4.1174

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.12952385 Eh

Energy Value Units
HF -1782.1295239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0428 5.8339 2.4113 7.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8226 -165.6814 -177.2877 -13.3219 2.9296 3.7689

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