GENERAL INFO

Title: 000121342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1683.12690009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0016 -1.8498 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0512 -148.2216 -158.9786 -1.7268 -0.0121 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1683.12679922 Eh
Zero-point correction 0.433914 Eh
Thermal correction to Energy 0.460798 Eh
Thermal correction to Enthalpy 0.461742 Eh
Thermal correction to Gibbs Free Energy 0.369675 Eh
Sum of electronic and zero-point Energies -1682.692885 Eh
Sum of electronic and thermal Energies -1682.666002 Eh
Sum of electronic and thermal Enthalpies -1682.665057 Eh
Sum of electronic and thermal Free Energies -1682.757124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0001 1.8490 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3365 -148.9417 -158.8871 2.1240 0.0030 -0.0053

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