GENERAL INFO

Title: 000280422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -969.128256202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5418 -1.5020 -4.2832 4.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1796 -88.9450 -90.8409 1.1912 -6.8128 -3.1775

JOB |

Energies

Energy Value Units
SCF Done: -969.128179048 Eh
Zero-point correction 0.188461 Eh
Thermal correction to Energy 0.202581 Eh
Thermal correction to Enthalpy 0.203525 Eh
Thermal correction to Gibbs Free Energy 0.145851 Eh
Sum of electronic and zero-point Energies -968.939718 Eh
Sum of electronic and thermal Energies -968.925598 Eh
Sum of electronic and thermal Enthalpies -968.924654 Eh
Sum of electronic and thermal Free Energies -968.982328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7039 3.7335 -1.3162 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3401 -81.9591 -87.2588 -5.9047 4.6095 -1.8229

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