GENERAL INFO

Title: 000005440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 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: -1814.52984760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5097 -1.6041 1.8451 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5028 -179.9564 -171.6048 12.3637 0.6384 -5.8842

JOB |

Energies

Energy Value Units
SCF Done: -1814.52976151 Eh
Zero-point correction 0.465544 Eh
Thermal correction to Energy 0.491570 Eh
Thermal correction to Enthalpy 0.492514 Eh
Thermal correction to Gibbs Free Energy 0.406241 Eh
Sum of electronic and zero-point Energies -1814.064218 Eh
Sum of electronic and thermal Energies -1814.038191 Eh
Sum of electronic and thermal Enthalpies -1814.037247 Eh
Sum of electronic and thermal Free Energies -1814.123520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 -1.4964 -1.9358 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7103 -180.2910 -170.8162 -12.2796 -0.2352 5.6630

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