GENERAL INFO

Title: 000129850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1515.65335883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0595 0.7910 -1.9710 6.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1843 -149.4671 -167.0870 5.4442 2.4638 -7.1069

JOB |

Energies

Energy Value Units
SCF Done: -1515.65318727 Eh
Zero-point correction 0.471693 Eh
Thermal correction to Energy 0.497612 Eh
Thermal correction to Enthalpy 0.498556 Eh
Thermal correction to Gibbs Free Energy 0.415280 Eh
Sum of electronic and zero-point Energies -1515.181494 Eh
Sum of electronic and thermal Energies -1515.155575 Eh
Sum of electronic and thermal Enthalpies -1515.154631 Eh
Sum of electronic and thermal Free Energies -1515.237907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0071 -1.2535 -1.8926 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8149 -150.4001 -167.1075 8.4517 -2.8868 7.0457

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