GENERAL INFO

Title: 000279101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2S
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: -1044.92457901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 1.5040 0.0001 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7894 -102.5068 -110.1145 -1.3850 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1044.92457534 Eh
Zero-point correction 0.180184 Eh
Thermal correction to Energy 0.192001 Eh
Thermal correction to Enthalpy 0.192945 Eh
Thermal correction to Gibbs Free Energy 0.142018 Eh
Sum of electronic and zero-point Energies -1044.744391 Eh
Sum of electronic and thermal Energies -1044.732574 Eh
Sum of electronic and thermal Enthalpies -1044.731630 Eh
Sum of electronic and thermal Free Energies -1044.782557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -1.5120 0.0001 1.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7632 -102.0925 -110.1143 -0.4913 0.0000 -0.0005

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