GENERAL INFO

Title: 000068278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 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: -1063.30246191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9525 0.4471 -0.0003 5.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3876 -101.9065 -112.6822 -16.5478 -0.0021 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1063.30245174 Eh
Zero-point correction 0.209869 Eh
Thermal correction to Energy 0.223839 Eh
Thermal correction to Enthalpy 0.224784 Eh
Thermal correction to Gibbs Free Energy 0.169052 Eh
Sum of electronic and zero-point Energies -1063.092583 Eh
Sum of electronic and thermal Energies -1063.078612 Eh
Sum of electronic and thermal Enthalpies -1063.077668 Eh
Sum of electronic and thermal Free Energies -1063.133400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9427 0.5612 -0.0003 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9752 -102.3994 -112.6821 -15.1825 -0.0022 0.0019

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