GENERAL INFO

Title: 000288598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.97824667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -7.1577 -3.1989 7.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4592 -118.0822 -120.8932 28.3659 7.3287 -5.9692

JOB |

Energies

Energy Value Units
SCF Done: -1199.97823285 Eh
Zero-point correction 0.274091 Eh
Thermal correction to Energy 0.292610 Eh
Thermal correction to Enthalpy 0.293554 Eh
Thermal correction to Gibbs Free Energy 0.224448 Eh
Sum of electronic and zero-point Energies -1199.704142 Eh
Sum of electronic and thermal Energies -1199.685623 Eh
Sum of electronic and thermal Enthalpies -1199.684679 Eh
Sum of electronic and thermal Free Energies -1199.753785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 7.7628 1.2871 7.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9753 -125.7855 -117.1461 -28.9854 0.3028 -3.5929

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