GENERAL INFO

Title: 000085603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 S 2
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: -1409.58130025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 1.3531 -1.3380 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9268 -116.7362 -115.0581 0.4563 1.4594 -1.0828

JOB |

Energies

Energy Value Units
SCF Done: -1409.58133581 Eh
Zero-point correction 0.264718 Eh
Thermal correction to Energy 0.280626 Eh
Thermal correction to Enthalpy 0.281570 Eh
Thermal correction to Gibbs Free Energy 0.219629 Eh
Sum of electronic and zero-point Energies -1409.316617 Eh
Sum of electronic and thermal Energies -1409.300710 Eh
Sum of electronic and thermal Enthalpies -1409.299766 Eh
Sum of electronic and thermal Free Energies -1409.361707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1081 1.8993 0.1011 1.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7993 -113.2134 -117.1396 -0.5894 -0.0485 -0.3528

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