GENERAL INFO

Title: 000018296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1756.10572075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9580 1.6215 -0.9043 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1613 -159.6144 -137.8607 4.5893 2.7224 20.6008

JOB |

Energies

Energy Value Units
SCF Done: -1756.10566450 Eh
Zero-point correction 0.394490 Eh
Thermal correction to Energy 0.419180 Eh
Thermal correction to Enthalpy 0.420125 Eh
Thermal correction to Gibbs Free Energy 0.337630 Eh
Sum of electronic and zero-point Energies -1755.711175 Eh
Sum of electronic and thermal Energies -1755.686484 Eh
Sum of electronic and thermal Enthalpies -1755.685540 Eh
Sum of electronic and thermal Free Energies -1755.768035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5191 -0.1921 0.5972 1.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9017 -124.6001 -172.4814 9.8677 3.1400 2.9796

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