GENERAL INFO

Title: 000016474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 4 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: -1699.23818196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 5.7348 -0.0030 5.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1901 -143.2183 -118.7126 0.0081 10.5163 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1699.23806474 Eh
Zero-point correction 0.157983 Eh
Thermal correction to Energy 0.175901 Eh
Thermal correction to Enthalpy 0.176845 Eh
Thermal correction to Gibbs Free Energy 0.107408 Eh
Sum of electronic and zero-point Energies -1699.080082 Eh
Sum of electronic and thermal Energies -1699.062164 Eh
Sum of electronic and thermal Enthalpies -1699.061220 Eh
Sum of electronic and thermal Free Energies -1699.130657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 5.7349 -0.0035 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8761 -144.6319 -124.0314 0.0084 16.7829 0.0072

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