GENERAL INFO

Title: rimsulfuron_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.81103689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2556 -5.1711 3.5354 9.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9354 -173.7579 -166.3959 -6.2796 5.0012 2.1590

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103689 Eh
Zero-point correction 0.330664 Eh
Thermal correction to Energy 0.357141 Eh
Thermal correction to Enthalpy 0.358085 Eh
Thermal correction to Gibbs Free Energy 0.272822 Eh
Sum of electronic and zero-point Energies -2140.480373 Eh
Sum of electronic and thermal Energies -2140.453896 Eh
Sum of electronic and thermal Enthalpies -2140.452952 Eh
Sum of electronic and thermal Free Energies -2140.538215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2556 -5.1711 3.5354 9.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9354 -173.7579 -166.3959 -6.2796 5.0012 2.1590

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103689 Eh

Energy Value Units
HF -2140.8110369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2556 -5.1711 3.5354 9.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9354 -173.7579 -166.3959 -6.2796 5.0012 2.1590

JOB |

Energies

Energy Value Units
SCF Done: -2140.81103689 Eh

Energy Value Units
HF -2140.8110369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2556 -5.1711 3.5354 9.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9354 -173.7579 -166.3959 -6.2796 5.0012 2.1590

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.00687851 Eh

Energy Value Units
HF -2141.0068785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2055 -4.8396 3.3990 9.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5802 -172.4215 -165.5358 -6.2887 4.6619 2.0033

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