GENERAL INFO

Title: 000212486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3S3
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: -1627.28703485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4250 3.0254 -0.1877 6.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3708 -106.4167 -97.7110 -7.4845 3.8546 3.0303

JOB |

Energies

Energy Value Units
SCF Done: -1627.28699085 Eh
Zero-point correction 0.106689 Eh
Thermal correction to Energy 0.120287 Eh
Thermal correction to Enthalpy 0.121231 Eh
Thermal correction to Gibbs Free Energy 0.064412 Eh
Sum of electronic and zero-point Energies -1627.180302 Eh
Sum of electronic and thermal Energies -1627.166704 Eh
Sum of electronic and thermal Enthalpies -1627.165760 Eh
Sum of electronic and thermal Free Energies -1627.222579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6490 -2.5902 0.0324 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4603 -107.3415 -97.2507 -10.3672 0.0510 0.0440

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