GENERAL INFO

Title: 000206285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2S2
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: -1761.62515986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -0.0794 3.0424 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6723 -159.3811 -162.7374 2.9169 -0.0828 -0.2083

JOB |

Energies

Energy Value Units
SCF Done: -1761.62512373 Eh
Zero-point correction 0.489274 Eh
Thermal correction to Energy 0.517898 Eh
Thermal correction to Enthalpy 0.518843 Eh
Thermal correction to Gibbs Free Energy 0.427477 Eh
Sum of electronic and zero-point Energies -1761.135850 Eh
Sum of electronic and thermal Energies -1761.107225 Eh
Sum of electronic and thermal Enthalpies -1761.106281 Eh
Sum of electronic and thermal Free Energies -1761.197646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 -0.0712 3.0370 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0557 -160.9932 -163.0161 3.1026 0.0480 -0.0259

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