GENERAL INFO

Title: 000151342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1008.05714939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0356 0.9111 0.4873 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8802 -88.1100 -103.0191 8.8543 4.4691 7.1222

JOB |

Energies

Energy Value Units
SCF Done: -1008.05713059 Eh
Zero-point correction 0.195692 Eh
Thermal correction to Energy 0.208750 Eh
Thermal correction to Enthalpy 0.209694 Eh
Thermal correction to Gibbs Free Energy 0.155688 Eh
Sum of electronic and zero-point Energies -1007.861438 Eh
Sum of electronic and thermal Energies -1007.848381 Eh
Sum of electronic and thermal Enthalpies -1007.847436 Eh
Sum of electronic and thermal Free Energies -1007.901443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9966 -1.0603 0.3153 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1431 -84.8746 -105.4093 9.5356 -3.2180 -2.5244

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