GENERAL INFO

Title: 000187427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1062.08953886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7955 -0.1761 0.5234 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1771 -110.2580 -95.5057 0.1414 -4.9288 -2.7647

JOB |

Energies

Energy Value Units
SCF Done: -1062.08950234 Eh
Zero-point correction 0.187936 Eh
Thermal correction to Energy 0.201229 Eh
Thermal correction to Enthalpy 0.202174 Eh
Thermal correction to Gibbs Free Energy 0.146153 Eh
Sum of electronic and zero-point Energies -1061.901566 Eh
Sum of electronic and thermal Energies -1061.888273 Eh
Sum of electronic and thermal Enthalpies -1061.887329 Eh
Sum of electronic and thermal Free Energies -1061.943350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7554 -0.6685 0.0031 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6211 -95.8905 -110.7825 -4.4600 -0.0164 -0.0168

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