GENERAL INFO

Title: 000095983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62656
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: -816.580588706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4635 4.1160 -0.9819 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8778 -63.7816 -76.4118 7.0409 -5.5717 0.8117

JOB |

Energies

Energy Value Units
SCF Done: -816.580572925 Eh
Zero-point correction 0.142465 Eh
Thermal correction to Energy 0.152046 Eh
Thermal correction to Enthalpy 0.152990 Eh
Thermal correction to Gibbs Free Energy 0.105986 Eh
Sum of electronic and zero-point Energies -816.438108 Eh
Sum of electronic and thermal Energies -816.428527 Eh
Sum of electronic and thermal Enthalpies -816.427583 Eh
Sum of electronic and thermal Free Energies -816.474587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 3.9339 1.5898 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7202 -65.0553 -75.2184 -4.4427 -6.2608 1.4054

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