GENERAL INFO

Title: 000255379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6S
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: -1624.10308928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9630 0.6956 -0.5809 6.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9480 -155.0335 -167.0347 -17.5096 4.3502 -5.6090

JOB |

Energies

Energy Value Units
SCF Done: -1624.10307043 Eh
Zero-point correction 0.400715 Eh
Thermal correction to Energy 0.428782 Eh
Thermal correction to Enthalpy 0.429727 Eh
Thermal correction to Gibbs Free Energy 0.337605 Eh
Sum of electronic and zero-point Energies -1623.702355 Eh
Sum of electronic and thermal Energies -1623.674288 Eh
Sum of electronic and thermal Enthalpies -1623.673344 Eh
Sum of electronic and thermal Free Energies -1623.765466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6066 1.8748 1.1946 6.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9954 -163.5123 -165.7594 9.3996 5.1560 4.7227

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