GENERAL INFO

Title: 000260458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2S
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: -1251.42673478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6653 9.0531 -0.0047 11.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8556 -108.6445 -137.6178 -37.5210 0.0030 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1251.42672519 Eh
Zero-point correction 0.220431 Eh
Thermal correction to Energy 0.237801 Eh
Thermal correction to Enthalpy 0.238746 Eh
Thermal correction to Gibbs Free Energy 0.173411 Eh
Sum of electronic and zero-point Energies -1251.206294 Eh
Sum of electronic and thermal Energies -1251.188924 Eh
Sum of electronic and thermal Enthalpies -1251.187980 Eh
Sum of electronic and thermal Free Energies -1251.253314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9702 -8.8204 0.0051 11.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3084 -104.7171 -137.6171 32.5162 -0.0084 -0.0174

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