GENERAL INFO

Title: 000261672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2S
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: -854.631265561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8209 7.1381 -0.0013 8.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9600 -69.8440 -80.2040 12.5809 -0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -854.631232811 Eh
Zero-point correction 0.151141 Eh
Thermal correction to Energy 0.160880 Eh
Thermal correction to Enthalpy 0.161825 Eh
Thermal correction to Gibbs Free Energy 0.115390 Eh
Sum of electronic and zero-point Energies -854.480092 Eh
Sum of electronic and thermal Energies -854.470352 Eh
Sum of electronic and thermal Enthalpies -854.469408 Eh
Sum of electronic and thermal Free Energies -854.515843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6126 -0.1185 0.0013 8.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1288 -65.5470 -80.2030 9.3792 0.0006 -0.0016

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