GENERAL INFO

Title: 000116014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -1141.15559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 6.6597 2.0130 6.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5339 -118.4953 -102.4332 -5.4338 4.4256 -1.5854

JOB |

Energies

Energy Value Units
SCF Done: -1141.15561354 Eh
Zero-point correction 0.201221 Eh
Thermal correction to Energy 0.218112 Eh
Thermal correction to Enthalpy 0.219056 Eh
Thermal correction to Gibbs Free Energy 0.154464 Eh
Sum of electronic and zero-point Energies -1140.954393 Eh
Sum of electronic and thermal Energies -1140.937501 Eh
Sum of electronic and thermal Enthalpies -1140.936557 Eh
Sum of electronic and thermal Free Energies -1141.001150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 -6.8766 0.7401 6.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4554 -115.6788 -102.8699 -5.7710 -4.3812 -1.7503

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