GENERAL INFO

Title: 000248675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2S2
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: -1291.82299358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7218 -5.4153 -0.5420 5.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3806 -91.5868 -100.8312 -12.7254 0.7291 -1.6799

JOB |

Energies

Energy Value Units
SCF Done: -1291.82296420 Eh
Zero-point correction 0.176553 Eh
Thermal correction to Energy 0.190277 Eh
Thermal correction to Enthalpy 0.191222 Eh
Thermal correction to Gibbs Free Energy 0.134940 Eh
Sum of electronic and zero-point Energies -1291.646411 Eh
Sum of electronic and thermal Energies -1291.632687 Eh
Sum of electronic and thermal Enthalpies -1291.631743 Eh
Sum of electronic and thermal Free Energies -1291.688024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -5.6243 0.0038 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1403 -98.1824 -100.8357 -13.8624 0.0570 0.0023

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