GENERAL INFO

Title: 000053853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: -1305.92111170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8402 0.4297 -0.7730 6.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8550 -154.2941 -116.4412 3.9957 -5.1701 -15.0433

JOB |

Energies

Energy Value Units
SCF Done: -1305.92112567 Eh
Zero-point correction 0.233617 Eh
Thermal correction to Energy 0.252162 Eh
Thermal correction to Enthalpy 0.253106 Eh
Thermal correction to Gibbs Free Energy 0.182881 Eh
Sum of electronic and zero-point Energies -1305.687509 Eh
Sum of electronic and thermal Energies -1305.668964 Eh
Sum of electronic and thermal Enthalpies -1305.668020 Eh
Sum of electronic and thermal Free Energies -1305.738244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6024 -1.4936 -1.3224 6.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5953 -158.5717 -111.1664 -6.2031 -6.3614 -4.1529

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