GENERAL INFO

Title: 000289392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O4S
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: -1475.02581630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3549 -4.9903 4.2256 6.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7328 -157.5298 -158.7455 -25.7129 22.6260 -0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1475.02581170 Eh
Zero-point correction 0.413394 Eh
Thermal correction to Energy 0.440047 Eh
Thermal correction to Enthalpy 0.440992 Eh
Thermal correction to Gibbs Free Energy 0.352924 Eh
Sum of electronic and zero-point Energies -1474.612418 Eh
Sum of electronic and thermal Energies -1474.585764 Eh
Sum of electronic and thermal Enthalpies -1474.584820 Eh
Sum of electronic and thermal Free Energies -1474.672888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6642 6.4225 -0.7654 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2102 -159.7868 -159.3088 31.1226 -3.5469 0.8886

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