GENERAL INFO

Title: 000138727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71858
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: -815.612918316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4677 -0.5097 -0.5608 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0879 -60.4852 -67.5352 -4.4497 -0.3591 0.2814

JOB |

Energies

Energy Value Units
SCF Done: -815.612905807 Eh
Zero-point correction 0.135008 Eh
Thermal correction to Energy 0.145260 Eh
Thermal correction to Enthalpy 0.146204 Eh
Thermal correction to Gibbs Free Energy 0.098964 Eh
Sum of electronic and zero-point Energies -815.477898 Eh
Sum of electronic and thermal Energies -815.467646 Eh
Sum of electronic and thermal Enthalpies -815.466702 Eh
Sum of electronic and thermal Free Energies -815.513942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 0.6220 -0.0032 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8907 -60.3949 -67.6013 -4.0968 -0.0092 -0.0013

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