GENERAL INFO

Title: 000213551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S
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: -1198.77912608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8191 -1.2149 -0.5214 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6117 -130.7200 -122.3591 11.7159 6.5967 6.2636

JOB |

Energies

Energy Value Units
SCF Done: -1198.77919817 Eh
Zero-point correction 0.252502 Eh
Thermal correction to Energy 0.270539 Eh
Thermal correction to Enthalpy 0.271483 Eh
Thermal correction to Gibbs Free Energy 0.205312 Eh
Sum of electronic and zero-point Energies -1198.526697 Eh
Sum of electronic and thermal Energies -1198.508659 Eh
Sum of electronic and thermal Enthalpies -1198.507715 Eh
Sum of electronic and thermal Free Energies -1198.573886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0189 -0.6387 0.4169 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3327 -124.9490 -122.9595 -12.0966 4.3686 -7.8875

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