GENERAL INFO

Title: 000196933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1323.24764272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8037 1.6548 -0.6538 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0856 -147.5863 -152.8058 -8.5380 -8.0422 -6.4871

JOB |

Energies

Energy Value Units
SCF Done: -1323.24768353 Eh
Zero-point correction 0.443694 Eh
Thermal correction to Energy 0.466348 Eh
Thermal correction to Enthalpy 0.467292 Eh
Thermal correction to Gibbs Free Energy 0.389706 Eh
Sum of electronic and zero-point Energies -1322.803990 Eh
Sum of electronic and thermal Energies -1322.781336 Eh
Sum of electronic and thermal Enthalpies -1322.780392 Eh
Sum of electronic and thermal Free Energies -1322.857977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9909 -0.9621 -0.6404 5.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3034 -150.6043 -152.0478 -12.3630 6.3730 7.5863

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