GENERAL INFO

Title: 000264937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2S2
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: -1216.93766099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1938 -2.7007 -0.0747 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9795 -74.9770 -88.9044 -6.6009 0.1775 0.9645

JOB |

Energies

Energy Value Units
SCF Done: -1216.93765500 Eh
Zero-point correction 0.187124 Eh
Thermal correction to Energy 0.201067 Eh
Thermal correction to Enthalpy 0.202012 Eh
Thermal correction to Gibbs Free Energy 0.144094 Eh
Sum of electronic and zero-point Energies -1216.750531 Eh
Sum of electronic and thermal Energies -1216.736588 Eh
Sum of electronic and thermal Enthalpies -1216.735643 Eh
Sum of electronic and thermal Free Energies -1216.793561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 -2.6725 0.0010 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0281 -75.2948 -88.9475 -6.5282 0.0110 0.0338

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