GENERAL INFO

Title: 000202958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2 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: -1105.27595204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6327 7.0287 1.4798 7.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2338 -117.3122 -102.2407 8.7440 7.0694 -3.1123

JOB |

Energies

Energy Value Units
SCF Done: -1105.27597631 Eh
Zero-point correction 0.227225 Eh
Thermal correction to Energy 0.242975 Eh
Thermal correction to Enthalpy 0.243919 Eh
Thermal correction to Gibbs Free Energy 0.182189 Eh
Sum of electronic and zero-point Energies -1105.048752 Eh
Sum of electronic and thermal Energies -1105.033001 Eh
Sum of electronic and thermal Enthalpies -1105.032057 Eh
Sum of electronic and thermal Free Energies -1105.093788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6445 6.9820 1.6824 7.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7591 -114.8199 -102.9318 8.1876 6.9855 -3.3352

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