GENERAL INFO

Title: 000028160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18054
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: -816.581148691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3757 -0.7328 0.0002 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2271 -68.3547 -76.6810 1.9853 -0.0050 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -816.581145809 Eh
Zero-point correction 0.144088 Eh
Thermal correction to Energy 0.154062 Eh
Thermal correction to Enthalpy 0.155006 Eh
Thermal correction to Gibbs Free Energy 0.108273 Eh
Sum of electronic and zero-point Energies -816.437057 Eh
Sum of electronic and thermal Energies -816.427084 Eh
Sum of electronic and thermal Enthalpies -816.426140 Eh
Sum of electronic and thermal Free Energies -816.472872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 0.7058 0.0000 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1211 -68.6679 -76.6810 1.1716 0.0005 0.0011

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