GENERAL INFO

Title: 000128894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1179.40908205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 0.5749 0.6366 0.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4931 -115.0454 -113.7102 -18.3794 -22.0885 1.6712

JOB |

Energies

Energy Value Units
SCF Done: -1179.40907883 Eh
Zero-point correction 0.211569 Eh
Thermal correction to Energy 0.228279 Eh
Thermal correction to Enthalpy 0.229223 Eh
Thermal correction to Gibbs Free Energy 0.164088 Eh
Sum of electronic and zero-point Energies -1179.197509 Eh
Sum of electronic and thermal Energies -1179.180800 Eh
Sum of electronic and thermal Enthalpies -1179.179855 Eh
Sum of electronic and thermal Free Energies -1179.244990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.8587 -0.0133 0.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6873 -109.7507 -116.1396 -30.8088 -0.0429 -0.0087

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