GENERAL INFO

Title: 000150398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 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: -1175.47722946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3290 1.5819 0.1345 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2471 -131.8151 -107.0826 0.9421 -1.6752 -5.4196

JOB |

Energies

Energy Value Units
SCF Done: -1175.47722464 Eh
Zero-point correction 0.213555 Eh
Thermal correction to Energy 0.229151 Eh
Thermal correction to Enthalpy 0.230095 Eh
Thermal correction to Gibbs Free Energy 0.169955 Eh
Sum of electronic and zero-point Energies -1175.263670 Eh
Sum of electronic and thermal Energies -1175.248074 Eh
Sum of electronic and thermal Enthalpies -1175.247129 Eh
Sum of electronic and thermal Free Energies -1175.307270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4093 -1.0804 0.9007 3.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5063 -128.4339 -110.4856 -4.2217 2.3394 9.9148

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