GENERAL INFO

Title: 000286325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20O3S
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: -1662.71144997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0097 -2.4297 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5542 -193.4463 -191.4493 -14.1523 -0.0222 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1662.71136450 Eh
Zero-point correction 0.388102 Eh
Thermal correction to Energy 0.413835 Eh
Thermal correction to Enthalpy 0.414779 Eh
Thermal correction to Gibbs Free Energy 0.331406 Eh
Sum of electronic and zero-point Energies -1662.323262 Eh
Sum of electronic and thermal Energies -1662.297530 Eh
Sum of electronic and thermal Enthalpies -1662.296585 Eh
Sum of electronic and thermal Free Energies -1662.379959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 2.4298 -0.0059 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3413 -190.8750 -194.6587 -0.0005 -11.2326 -0.0048

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