GENERAL INFO

Title: asulam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293588
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: -1119.67560437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2325 3.9691 -0.4691 7.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2223 -96.3773 -97.8983 -0.9603 2.9416 11.7945

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560437 Eh
Zero-point correction 0.186187 Eh
Thermal correction to Energy 0.201170 Eh
Thermal correction to Enthalpy 0.202114 Eh
Thermal correction to Gibbs Free Energy 0.142734 Eh
Sum of electronic and zero-point Energies -1119.489418 Eh
Sum of electronic and thermal Energies -1119.474434 Eh
Sum of electronic and thermal Enthalpies -1119.473490 Eh
Sum of electronic and thermal Free Energies -1119.532870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2325 3.9691 -0.4691 7.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2223 -96.3773 -97.8983 -0.9603 2.9416 11.7945

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560437 Eh

Energy Value Units
HF -1119.6756044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2325 3.9691 -0.4691 7.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2223 -96.3773 -97.8983 -0.9603 2.9416 11.7945

JOB |

Energies

Energy Value Units
SCF Done: -1119.67560437 Eh

Energy Value Units
HF -1119.6756044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2325 3.9691 -0.4691 7.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2223 -96.3773 -97.8983 -0.9603 2.9416 11.7945

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1119.77986987 Eh

Energy Value Units
HF -1119.7798699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1831 3.8047 -0.4260 7.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0669 -95.6638 -97.1554 -1.3372 3.0890 11.4599

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