GENERAL INFO

Title: 000061951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -778.515923763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 0.8665 -0.0613 0.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5255 -62.8647 -66.4759 5.5222 0.2565 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -778.515912870 Eh
Zero-point correction 0.137313 Eh
Thermal correction to Energy 0.145683 Eh
Thermal correction to Enthalpy 0.146627 Eh
Thermal correction to Gibbs Free Energy 0.102743 Eh
Sum of electronic and zero-point Energies -778.378600 Eh
Sum of electronic and thermal Energies -778.370230 Eh
Sum of electronic and thermal Enthalpies -778.369286 Eh
Sum of electronic and thermal Free Energies -778.413170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 0.8675 0.0616 0.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7358 -62.5959 -66.4739 -5.1027 0.2601 -0.0404

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