GENERAL INFO

Title: 000146352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3 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: -1291.17757087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1752 -3.6715 6.2171 9.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5534 -125.4587 -133.0406 11.1942 22.6218 8.6191

JOB |

Energies

Energy Value Units
SCF Done: -1291.17759869 Eh
Zero-point correction 0.265931 Eh
Thermal correction to Energy 0.286005 Eh
Thermal correction to Enthalpy 0.286949 Eh
Thermal correction to Gibbs Free Energy 0.214268 Eh
Sum of electronic and zero-point Energies -1290.911668 Eh
Sum of electronic and thermal Energies -1290.891594 Eh
Sum of electronic and thermal Enthalpies -1290.890650 Eh
Sum of electronic and thermal Free Energies -1290.963330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5269 6.5864 2.0729 9.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0758 -134.5364 -117.7403 18.8269 -15.3029 -6.9212

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