GENERAL INFO

Title: ethoxysulfuron_CONF1280_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431438
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: -1726.60742469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0723 2.1992 2.2510 8.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9145 -161.0355 -162.9034 19.6139 3.5032 -4.2680

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742469 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 0.286307 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
-8.0723 2.1992 2.2510 8.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9145 -161.0355 -162.9034 19.6139 3.5032 -4.2680

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742469 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0723 2.1992 2.2510 8.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9145 -161.0356 -162.9034 19.6139 3.5032 -4.2680

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742469 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0723 2.1992 2.2510 8.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9145 -161.0355 -162.9034 19.6139 3.5032 -4.2680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.76416363 Eh

Energy Value Units
HF -1726.7641636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8731 2.1706 2.2054 8.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2062 -160.1234 -162.1059 18.4690 3.7510 -4.4782

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