GENERAL INFO

Title: 000136932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69178
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: -815.632956813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1316 -3.3197 0.0008 4.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3348 -62.0224 -67.5176 -11.0497 0.0007 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -815.632941621 Eh
Zero-point correction 0.137343 Eh
Thermal correction to Energy 0.146957 Eh
Thermal correction to Enthalpy 0.147901 Eh
Thermal correction to Gibbs Free Energy 0.102400 Eh
Sum of electronic and zero-point Energies -815.495598 Eh
Sum of electronic and thermal Energies -815.485985 Eh
Sum of electronic and thermal Enthalpies -815.485040 Eh
Sum of electronic and thermal Free Energies -815.530541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2729 3.9574 -0.0016 4.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8060 -56.2345 -67.5184 6.7508 0.0017 0.0025

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