GENERAL INFO

Title: 000281308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S3
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: -1591.65527441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 3.6040 -0.1570 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0491 -96.7517 -94.6065 -11.6442 -0.5519 0.7138

JOB |

Energies

Energy Value Units
SCF Done: -1591.65531635 Eh
Zero-point correction 0.145663 Eh
Thermal correction to Energy 0.160429 Eh
Thermal correction to Enthalpy 0.161373 Eh
Thermal correction to Gibbs Free Energy 0.102341 Eh
Sum of electronic and zero-point Energies -1591.509653 Eh
Sum of electronic and thermal Energies -1591.494888 Eh
Sum of electronic and thermal Enthalpies -1591.493943 Eh
Sum of electronic and thermal Free Energies -1591.552976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 3.7278 0.0007 3.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7418 -94.9074 -94.6251 13.8395 -0.0344 0.0383

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