GENERAL INFO

Title: 000017725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -704.787478902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 5.0869 -0.2301 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3693 -63.5268 -57.7719 0.3149 -0.0219 0.4203

JOB |

Energies

Energy Value Units
SCF Done: -704.787475669 Eh
Zero-point correction 0.170068 Eh
Thermal correction to Energy 0.180677 Eh
Thermal correction to Enthalpy 0.181621 Eh
Thermal correction to Gibbs Free Energy 0.134413 Eh
Sum of electronic and zero-point Energies -704.617407 Eh
Sum of electronic and thermal Energies -704.606799 Eh
Sum of electronic and thermal Enthalpies -704.605855 Eh
Sum of electronic and thermal Free Energies -704.653063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -5.0936 -0.0058 5.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3635 -61.8336 -57.7446 -0.0258 -0.0968 -0.0024

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