GENERAL INFO

Title: 000276734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O5S
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: -1550.35025671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5688 -1.0026 -1.1315 2.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7976 -156.8115 -157.7405 -0.0644 4.3393 -9.2567

JOB |

Energies

Energy Value Units
SCF Done: -1550.35014218 Eh
Zero-point correction 0.425169 Eh
Thermal correction to Energy 0.449542 Eh
Thermal correction to Enthalpy 0.450486 Eh
Thermal correction to Gibbs Free Energy 0.369040 Eh
Sum of electronic and zero-point Energies -1549.924973 Eh
Sum of electronic and thermal Energies -1549.900600 Eh
Sum of electronic and thermal Enthalpies -1549.899656 Eh
Sum of electronic and thermal Free Energies -1549.981103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5171 -1.0039 1.1978 2.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9603 -158.1502 -157.2704 0.4905 4.7587 9.0081

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