GENERAL INFO

Title: 000286749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3S
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: -1211.35178582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2725 -2.2031 -0.1067 11.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8978 -113.3795 -112.6441 2.8698 -0.8016 0.1072

JOB |

Energies

Energy Value Units
SCF Done: -1211.35179541 Eh
Zero-point correction 0.186055 Eh
Thermal correction to Energy 0.202539 Eh
Thermal correction to Enthalpy 0.203483 Eh
Thermal correction to Gibbs Free Energy 0.139643 Eh
Sum of electronic and zero-point Energies -1211.165741 Eh
Sum of electronic and thermal Energies -1211.149256 Eh
Sum of electronic and thermal Enthalpies -1211.148312 Eh
Sum of electronic and thermal Free Energies -1211.212153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4017 1.3920 -0.0081 11.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5252 -112.9488 -112.6537 -1.8365 0.1443 -0.0263

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