GENERAL INFO

Title: 000275662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2S2
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: -1177.67662610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7872 -5.9161 0.8464 7.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6964 -85.7746 -79.3355 10.0545 -0.6333 2.2453

JOB |

Energies

Energy Value Units
SCF Done: -1177.67660238 Eh
Zero-point correction 0.162172 Eh
Thermal correction to Energy 0.173900 Eh
Thermal correction to Enthalpy 0.174844 Eh
Thermal correction to Gibbs Free Energy 0.122583 Eh
Sum of electronic and zero-point Energies -1177.514430 Eh
Sum of electronic and thermal Energies -1177.502703 Eh
Sum of electronic and thermal Enthalpies -1177.501759 Eh
Sum of electronic and thermal Free Energies -1177.554019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6595 -6.0450 0.6220 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5617 -82.6447 -79.0875 9.4023 1.9661 0.3940

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