GENERAL INFO

Title: ethoxysulfuron_CONF1671_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431435
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: -1726.60742465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0724 2.1984 2.2519 8.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9167 -161.0323 -162.9073 19.6126 3.5062 -4.2698

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 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 0.286308 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 -1726.321117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0724 2.1984 2.2519 8.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9167 -161.0323 -162.9073 19.6126 3.5062 -4.2698

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0724 2.1984 2.2519 8.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9167 -161.0323 -162.9073 19.6126 3.5062 -4.2698

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0724 2.1984 2.2519 8.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9167 -161.0323 -162.9073 19.6126 3.5062 -4.2698

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.76416429 Eh

Energy Value Units
HF -1726.7641643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8732 2.1698 2.2063 8.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2082 -160.1201 -162.1098 18.4676 3.7539 -4.4799

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