GENERAL INFO

Title: 000085596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2 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: -1176.60444700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5708 -0.1175 -2.7862 9.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9908 -99.4182 -120.4695 -1.9787 21.7311 3.7735

JOB |

Energies

Energy Value Units
SCF Done: -1176.60442762 Eh
Zero-point correction 0.233107 Eh
Thermal correction to Energy 0.251021 Eh
Thermal correction to Enthalpy 0.251965 Eh
Thermal correction to Gibbs Free Energy 0.185899 Eh
Sum of electronic and zero-point Energies -1176.371320 Eh
Sum of electronic and thermal Energies -1176.353407 Eh
Sum of electronic and thermal Enthalpies -1176.352463 Eh
Sum of electronic and thermal Free Energies -1176.418529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5501 -0.0564 2.8500 9.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6826 -99.9159 -120.2456 2.5914 20.5628 -4.5891

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