GENERAL INFO

Title: 000066895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 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: -1285.94966462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2109 3.0422 2.0360 10.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2072 -134.8694 -110.0251 21.7363 -1.2104 -4.5065

JOB |

Energies

Energy Value Units
SCF Done: -1285.94964150 Eh
Zero-point correction 0.242447 Eh
Thermal correction to Energy 0.262248 Eh
Thermal correction to Enthalpy 0.263192 Eh
Thermal correction to Gibbs Free Energy 0.191294 Eh
Sum of electronic and zero-point Energies -1285.707194 Eh
Sum of electronic and thermal Energies -1285.687394 Eh
Sum of electronic and thermal Enthalpies -1285.686449 Eh
Sum of electronic and thermal Free Energies -1285.758347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3776 1.2538 2.8968 10.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8199 -109.2112 -132.9831 5.1414 -19.9857 -0.0172

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