GENERAL INFO

Title: 000208283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 3 S 2
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: -1743.06248094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8403 -3.6914 -1.0502 6.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7789 -139.4690 -140.7469 24.2093 5.2787 2.1715

JOB |

Energies

Energy Value Units
SCF Done: -1743.06253238 Eh
Zero-point correction 0.261263 Eh
Thermal correction to Energy 0.281974 Eh
Thermal correction to Enthalpy 0.282918 Eh
Thermal correction to Gibbs Free Energy 0.208382 Eh
Sum of electronic and zero-point Energies -1742.801269 Eh
Sum of electronic and thermal Energies -1742.780558 Eh
Sum of electronic and thermal Enthalpies -1742.779614 Eh
Sum of electronic and thermal Free Energies -1742.854151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8531 3.7957 -0.4071 6.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8568 -138.2393 -142.1858 -24.1492 4.3354 1.9932

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