GENERAL INFO

Title: 000144144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -780.854414367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.9936 0.0005 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7558 -82.3576 -64.5006 -0.0044 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -780.854414366 Eh
Zero-point correction 0.178125 Eh
Thermal correction to Energy 0.189844 Eh
Thermal correction to Enthalpy 0.190789 Eh
Thermal correction to Gibbs Free Energy 0.141080 Eh
Sum of electronic and zero-point Energies -780.676290 Eh
Sum of electronic and thermal Energies -780.664570 Eh
Sum of electronic and thermal Enthalpies -780.663626 Eh
Sum of electronic and thermal Free Energies -780.713335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9936 0.0004 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7558 -82.8536 -64.5006 -0.0004 0.0000 0.0031

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