GENERAL INFO

Title: 000015080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -1046.07911176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7534 -0.2932 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7809 -100.2679 -112.3638 0.0002 -0.0018 1.1429

JOB |

Energies

Energy Value Units
SCF Done: -1046.07912412 Eh
Zero-point correction 0.200382 Eh
Thermal correction to Energy 0.213896 Eh
Thermal correction to Enthalpy 0.214840 Eh
Thermal correction to Gibbs Free Energy 0.158184 Eh
Sum of electronic and zero-point Energies -1045.878743 Eh
Sum of electronic and thermal Energies -1045.865228 Eh
Sum of electronic and thermal Enthalpies -1045.864284 Eh
Sum of electronic and thermal Free Energies -1045.920940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7690 0.0045 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7819 -100.8644 -112.4692 0.0001 0.0014 0.0148

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