GENERAL INFO

Title: 000153211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 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: -1325.55063785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3975 4.6691 0.5788 7.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2916 -135.0731 -128.7149 21.8750 0.4968 -1.2741

JOB |

Energies

Energy Value Units
SCF Done: -1325.55061941 Eh
Zero-point correction 0.206309 Eh
Thermal correction to Energy 0.223635 Eh
Thermal correction to Enthalpy 0.224579 Eh
Thermal correction to Gibbs Free Energy 0.157803 Eh
Sum of electronic and zero-point Energies -1325.344311 Eh
Sum of electronic and thermal Energies -1325.326984 Eh
Sum of electronic and thermal Enthalpies -1325.326040 Eh
Sum of electronic and thermal Free Energies -1325.392817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1524 4.9478 -0.4894 7.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2523 -132.1761 -128.5961 -21.0337 -0.1737 0.5262

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