GENERAL INFO

Title: ethoxisulfuron_CONF1286_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227618
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.60742474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0717 2.2015 2.2505 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9079 -161.0447 -162.9003 -19.6180 -3.4967 -4.2669

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742474 Eh
Zero-point correction 0.342220 Eh
Thermal correction to Energy 0.367776 Eh
Thermal correction to Enthalpy 0.368720 Eh
Thermal correction to Gibbs Free Energy 0.286305 Eh
Sum of electronic and zero-point Energies -1726.265205 Eh
Sum of electronic and thermal Energies -1726.239649 Eh
Sum of electronic and thermal Enthalpies -1726.238705 Eh
Sum of electronic and thermal Free Energies -1726.321119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0717 2.2015 2.2505 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9079 -161.0447 -162.9003 -19.6180 -3.4967 -4.2669

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742474 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0717 2.2015 2.2505 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9079 -161.0447 -162.9004 -19.6180 -3.4967 -4.2669

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742474 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0717 2.2015 2.2505 8.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9079 -161.0447 -162.9003 -19.6180 -3.4967 -4.2669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.76416199 Eh

Energy Value Units
HF -1726.764162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8726 2.1728 2.2049 8.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2000 -160.1324 -162.1027 -18.4731 -3.7447 -4.4773

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