GENERAL INFO

Title: 000144781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1 S 1
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: -815.589377242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1405 -2.8101 0.0772 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6896 -56.5017 -67.7669 -6.6473 0.1670 0.7737

JOB |

Energies

Energy Value Units
SCF Done: -815.589381881 Eh
Zero-point correction 0.134352 Eh
Thermal correction to Energy 0.144794 Eh
Thermal correction to Enthalpy 0.145739 Eh
Thermal correction to Gibbs Free Energy 0.097728 Eh
Sum of electronic and zero-point Energies -815.455030 Eh
Sum of electronic and thermal Energies -815.444587 Eh
Sum of electronic and thermal Enthalpies -815.443643 Eh
Sum of electronic and thermal Free Energies -815.491654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0851 -2.8524 0.0016 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1797 -57.4060 -67.7612 6.2925 0.0009 0.0010

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