GENERAL INFO

Title: 000065660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 O 4 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: -1667.83699718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0442 2.0840 -0.8004 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4776 -179.6055 -175.5850 9.8131 17.2051 -12.9827

JOB |

Energies

Energy Value Units
SCF Done: -1667.83709544 Eh
Zero-point correction 0.493717 Eh
Thermal correction to Energy 0.521937 Eh
Thermal correction to Enthalpy 0.522881 Eh
Thermal correction to Gibbs Free Energy 0.434268 Eh
Sum of electronic and zero-point Energies -1667.343378 Eh
Sum of electronic and thermal Energies -1667.315159 Eh
Sum of electronic and thermal Enthalpies -1667.314215 Eh
Sum of electronic and thermal Free Energies -1667.402827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 2.1509 -0.5367 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0034 -176.2703 -179.6481 -5.1635 21.6633 -10.2032

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