GENERAL INFO

Title: 000131737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 4 O 1 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: -1229.37045361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7865 6.4164 -0.0019 10.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7045 -121.5977 -115.4917 -14.8073 0.0387 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -1229.37044932 Eh
Zero-point correction 0.192082 Eh
Thermal correction to Energy 0.206548 Eh
Thermal correction to Enthalpy 0.207492 Eh
Thermal correction to Gibbs Free Energy 0.149618 Eh
Sum of electronic and zero-point Energies -1229.178368 Eh
Sum of electronic and thermal Energies -1229.163902 Eh
Sum of electronic and thermal Enthalpies -1229.162957 Eh
Sum of electronic and thermal Free Energies -1229.220831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8649 6.3197 -0.0200 10.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9905 -119.8979 -115.4920 -12.7269 0.0816 0.0542

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