GENERAL INFO

Title: 000220233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S
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: -1105.30217499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5440 3.1523 5.3443 6.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6220 -109.4665 -108.8191 -1.5092 5.7448 -14.1183

JOB |

Energies

Energy Value Units
SCF Done: -1105.30207583 Eh
Zero-point correction 0.228804 Eh
Thermal correction to Energy 0.244215 Eh
Thermal correction to Enthalpy 0.245159 Eh
Thermal correction to Gibbs Free Energy 0.184369 Eh
Sum of electronic and zero-point Energies -1105.073272 Eh
Sum of electronic and thermal Energies -1105.057861 Eh
Sum of electronic and thermal Enthalpies -1105.056917 Eh
Sum of electronic and thermal Free Energies -1105.117707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6775 -6.1515 0.4821 6.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5805 -120.6261 -96.3906 4.7586 -4.1183 -5.1555

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