GENERAL INFO

Title: 000132061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 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: -1364.14322842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6558 -0.1863 3.3838 4.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8480 -159.4235 -146.8828 -9.5052 -11.2487 3.6087

JOB |

Energies

Energy Value Units
SCF Done: -1364.14317151 Eh
Zero-point correction 0.440130 Eh
Thermal correction to Energy 0.463782 Eh
Thermal correction to Enthalpy 0.464726 Eh
Thermal correction to Gibbs Free Energy 0.387306 Eh
Sum of electronic and zero-point Energies -1363.703041 Eh
Sum of electronic and thermal Energies -1363.679389 Eh
Sum of electronic and thermal Enthalpies -1363.678445 Eh
Sum of electronic and thermal Free Energies -1363.755865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6799 0.7382 -3.2832 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7584 -161.4887 -147.0451 11.6241 13.3111 2.2326

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