GENERAL INFO

Title: 000113914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 S 1
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: -1361.28343641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1141 -0.1537 -0.6014 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6007 -149.5613 -158.9525 -4.3997 0.0656 -2.4342

JOB |

Energies

Energy Value Units
SCF Done: -1361.28344482 Eh
Zero-point correction 0.444777 Eh
Thermal correction to Energy 0.468100 Eh
Thermal correction to Enthalpy 0.469044 Eh
Thermal correction to Gibbs Free Energy 0.390256 Eh
Sum of electronic and zero-point Energies -1360.838667 Eh
Sum of electronic and thermal Energies -1360.815345 Eh
Sum of electronic and thermal Enthalpies -1360.814400 Eh
Sum of electronic and thermal Free Energies -1360.893189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 0.2155 -0.5883 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1180 -149.5063 -158.7400 -4.2959 -0.0580 2.6854

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