GENERAL INFO

Title: 000082090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1044.92349075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8387 -0.0547 0.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5241 -112.5111 -109.6436 -0.0102 -0.0079 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -1044.92348062 Eh
Zero-point correction 0.179528 Eh
Thermal correction to Energy 0.192410 Eh
Thermal correction to Enthalpy 0.193354 Eh
Thermal correction to Gibbs Free Energy 0.138439 Eh
Sum of electronic and zero-point Energies -1044.743953 Eh
Sum of electronic and thermal Energies -1044.731070 Eh
Sum of electronic and thermal Enthalpies -1044.730126 Eh
Sum of electronic and thermal Free Energies -1044.785042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 0.0011 0.0033 0.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8560 -82.5235 -109.6269 0.0423 0.0025 0.0004

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