GENERAL INFO

Title: 000262782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22OS
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: -1513.75191928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2786 0.5927 4.1440 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9984 -168.2682 -175.8773 2.6330 8.3862 1.1655

JOB |

Energies

Energy Value Units
SCF Done: -1513.75195356 Eh
Zero-point correction 0.402638 Eh
Thermal correction to Energy 0.427543 Eh
Thermal correction to Enthalpy 0.428487 Eh
Thermal correction to Gibbs Free Energy 0.345031 Eh
Sum of electronic and zero-point Energies -1513.349316 Eh
Sum of electronic and thermal Energies -1513.324411 Eh
Sum of electronic and thermal Enthalpies -1513.323467 Eh
Sum of electronic and thermal Free Energies -1513.406923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 0.4908 4.1999 4.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7260 -168.2563 -174.7079 2.6263 9.3640 1.6900

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