GENERAL INFO

Title: 000052765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1 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: -1124.81538708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6859 3.7048 0.7501 9.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4079 -112.9581 -113.6137 5.9509 -11.2765 -1.5051

JOB |

Energies

Energy Value Units
SCF Done: -1124.81537991 Eh
Zero-point correction 0.269432 Eh
Thermal correction to Energy 0.287384 Eh
Thermal correction to Enthalpy 0.288328 Eh
Thermal correction to Gibbs Free Energy 0.219768 Eh
Sum of electronic and zero-point Energies -1124.545948 Eh
Sum of electronic and thermal Energies -1124.527996 Eh
Sum of electronic and thermal Enthalpies -1124.527052 Eh
Sum of electronic and thermal Free Energies -1124.595612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7078 -3.4871 1.3163 9.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9954 -111.8988 -113.7778 7.1913 9.6332 1.7246

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