GENERAL INFO

Title: 000097676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 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: -1317.86166969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0460 0.1889 0.0157 0.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9295 -84.7060 -96.1472 -0.7236 -13.3890 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -1317.86166346 Eh
Zero-point correction 0.125099 Eh
Thermal correction to Energy 0.137004 Eh
Thermal correction to Enthalpy 0.137949 Eh
Thermal correction to Gibbs Free Energy 0.084447 Eh
Sum of electronic and zero-point Energies -1317.736565 Eh
Sum of electronic and thermal Energies -1317.724659 Eh
Sum of electronic and thermal Enthalpies -1317.723715 Eh
Sum of electronic and thermal Free Energies -1317.777216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -0.0181 -0.1877 0.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7540 -98.3519 -84.8096 -12.6176 -0.2419 -0.3570

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