GENERAL INFO

Title: asulam_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293586
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
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: -1119.67545223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6448 4.9689 -1.3990 7.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6249 -93.1071 -97.0950 -5.4472 7.9064 9.8533

JOB |

Energies

Energy Value Units
SCF Done: -1119.67545223 Eh
Zero-point correction 0.186138 Eh
Thermal correction to Energy 0.201141 Eh
Thermal correction to Enthalpy 0.202085 Eh
Thermal correction to Gibbs Free Energy 0.142683 Eh
Sum of electronic and zero-point Energies -1119.489314 Eh
Sum of electronic and thermal Energies -1119.474311 Eh
Sum of electronic and thermal Enthalpies -1119.473367 Eh
Sum of electronic and thermal Free Energies -1119.532769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6448 4.9689 -1.3990 7.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6249 -93.1071 -97.0950 -5.4472 7.9064 9.8533

JOB |

Energies

Energy Value Units
SCF Done: -1119.67545223 Eh

Energy Value Units
HF -1119.6754522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6448 4.9689 -1.3990 7.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6249 -93.1071 -97.0950 -5.4472 7.9064 9.8533

JOB |

Energies

Energy Value Units
SCF Done: -1119.67545223 Eh

Energy Value Units
HF -1119.6754522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6448 4.9689 -1.3990 7.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6249 -93.1071 -97.0950 -5.4472 7.9064 9.8533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1119.77973177 Eh

Energy Value Units
HF -1119.7797318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6351 4.7427 -1.2979 7.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0941 -92.5755 -96.3988 -5.5618 7.7707 9.6242

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