GENERAL INFO

Title: 000223695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S2
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: -1285.85881602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2653 -2.1184 -0.3209 3.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5414 -87.5603 -92.5942 9.3960 1.6411 1.6516

JOB |

Energies

Energy Value Units
SCF Done: -1285.85881981 Eh
Zero-point correction 0.148362 Eh
Thermal correction to Energy 0.161351 Eh
Thermal correction to Enthalpy 0.162296 Eh
Thermal correction to Gibbs Free Energy 0.107732 Eh
Sum of electronic and zero-point Energies -1285.710457 Eh
Sum of electronic and thermal Energies -1285.697468 Eh
Sum of electronic and thermal Enthalpies -1285.696524 Eh
Sum of electronic and thermal Free Energies -1285.751087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9581 2.4262 0.0002 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0802 -85.2156 -92.8896 8.7877 0.0222 -0.0237

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