GENERAL INFO

Title: 000065802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1252.92456966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6018 -6.6098 1.1917 7.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8852 -131.0425 -121.0912 7.4020 0.4287 1.4431

JOB |

Energies

Energy Value Units
SCF Done: -1252.92458342 Eh
Zero-point correction 0.257770 Eh
Thermal correction to Energy 0.277351 Eh
Thermal correction to Enthalpy 0.278295 Eh
Thermal correction to Gibbs Free Energy 0.207058 Eh
Sum of electronic and zero-point Energies -1252.666814 Eh
Sum of electronic and thermal Energies -1252.647232 Eh
Sum of electronic and thermal Enthalpies -1252.646288 Eh
Sum of electronic and thermal Free Energies -1252.717526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4326 -6.1800 -2.7858 7.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5836 -129.2544 -122.6781 -5.7301 -1.2944 -3.8252

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