GENERAL INFO

Title: 000090000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1180.42503894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5983 0.5652 1.3231 8.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2376 -112.8682 -112.9415 -2.5873 11.5151 -0.9307

JOB |

Energies

Energy Value Units
SCF Done: -1180.42503822 Eh
Zero-point correction 0.232412 Eh
Thermal correction to Energy 0.249931 Eh
Thermal correction to Enthalpy 0.250875 Eh
Thermal correction to Gibbs Free Energy 0.183616 Eh
Sum of electronic and zero-point Energies -1180.192626 Eh
Sum of electronic and thermal Energies -1180.175107 Eh
Sum of electronic and thermal Enthalpies -1180.174163 Eh
Sum of electronic and thermal Free Energies -1180.241422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5959 0.0563 1.4583 8.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6390 -112.5418 -113.5351 -6.2005 9.8867 -0.5525

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