GENERAL INFO

Title: 000026889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -816.593371065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6440 0.1667 -0.0675 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6972 -68.7648 -76.7701 2.2063 -0.1347 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -816.593358739 Eh
Zero-point correction 0.143510 Eh
Thermal correction to Energy 0.152781 Eh
Thermal correction to Enthalpy 0.153725 Eh
Thermal correction to Gibbs Free Energy 0.109269 Eh
Sum of electronic and zero-point Energies -816.449849 Eh
Sum of electronic and thermal Energies -816.440578 Eh
Sum of electronic and thermal Enthalpies -816.439634 Eh
Sum of electronic and thermal Free Energies -816.484090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6521 0.0377 0.0646 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8833 -68.2938 -76.7687 -4.1128 -0.1756 -0.0451

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