GENERAL INFO

Title: 000201162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1326.59358779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0300 1.1414 5.8908 7.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4833 -138.5020 -135.8342 -15.8275 -7.3242 -6.8575

JOB |

Energies

Energy Value Units
SCF Done: -1326.59358742 Eh
Zero-point correction 0.225057 Eh
Thermal correction to Energy 0.243589 Eh
Thermal correction to Enthalpy 0.244533 Eh
Thermal correction to Gibbs Free Energy 0.177815 Eh
Sum of electronic and zero-point Energies -1326.368530 Eh
Sum of electronic and thermal Energies -1326.349999 Eh
Sum of electronic and thermal Enthalpies -1326.349054 Eh
Sum of electronic and thermal Free Energies -1326.415773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7936 -0.7811 -6.1415 7.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4200 -130.8443 -138.7652 18.7236 -8.8826 4.9550

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