GENERAL INFO

Title: 000235922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2S
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: -968.796897342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 -1.5628 0.0274 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3170 -88.4919 -99.0196 11.1988 -0.2986 -0.2808

JOB |

Energies

Energy Value Units
SCF Done: -968.796896255 Eh
Zero-point correction 0.167685 Eh
Thermal correction to Energy 0.179008 Eh
Thermal correction to Enthalpy 0.179952 Eh
Thermal correction to Gibbs Free Energy 0.129163 Eh
Sum of electronic and zero-point Energies -968.629212 Eh
Sum of electronic and thermal Energies -968.617888 Eh
Sum of electronic and thermal Enthalpies -968.616944 Eh
Sum of electronic and thermal Free Energies -968.667733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 1.5981 0.0031 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0698 -88.3935 -99.0272 10.8127 0.0121 0.0028

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