GENERAL INFO

Title: 000040069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -1198.79488782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 -0.5293 -0.6031 0.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8874 -117.5657 -105.7289 -13.0864 -8.9245 -6.2761

JOB |

Energies

Energy Value Units
SCF Done: -1198.79487884 Eh
Zero-point correction 0.253165 Eh
Thermal correction to Energy 0.271212 Eh
Thermal correction to Enthalpy 0.272156 Eh
Thermal correction to Gibbs Free Energy 0.202796 Eh
Sum of electronic and zero-point Energies -1198.541714 Eh
Sum of electronic and thermal Energies -1198.523667 Eh
Sum of electronic and thermal Enthalpies -1198.522723 Eh
Sum of electronic and thermal Free Energies -1198.592083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.5198 -0.6130 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1056 -104.8541 -119.1325 8.1438 -13.8471 4.8965

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