GENERAL INFO

Title: 000031614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1332.31507810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7488 3.2387 0.0044 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6224 -96.6747 -109.3423 0.9923 0.0584 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1332.31507325 Eh
Zero-point correction 0.229028 Eh
Thermal correction to Energy 0.244950 Eh
Thermal correction to Enthalpy 0.245894 Eh
Thermal correction to Gibbs Free Energy 0.180663 Eh
Sum of electronic and zero-point Energies -1332.086045 Eh
Sum of electronic and thermal Energies -1332.070124 Eh
Sum of electronic and thermal Enthalpies -1332.069179 Eh
Sum of electronic and thermal Free Energies -1332.134410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6754 -3.2548 0.0059 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5258 -97.2369 -109.3424 0.7109 -0.0176 -0.0180

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