GENERAL INFO

Title: 000266335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N6OS2
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: -1391.79901740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2004 -2.2094 -0.8100 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4577 -96.9438 -93.1972 -2.3132 -0.6820 -1.8304

JOB |

Energies

Energy Value Units
SCF Done: -1391.79899560 Eh
Zero-point correction 0.104857 Eh
Thermal correction to Energy 0.118165 Eh
Thermal correction to Enthalpy 0.119109 Eh
Thermal correction to Gibbs Free Energy 0.063572 Eh
Sum of electronic and zero-point Energies -1391.694139 Eh
Sum of electronic and thermal Energies -1391.680831 Eh
Sum of electronic and thermal Enthalpies -1391.679887 Eh
Sum of electronic and thermal Free Energies -1391.735424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3927 -2.2442 0.0021 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1720 -97.0546 -92.4577 3.9453 -0.1181 -0.0336

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