GENERAL INFO

Title: 000283248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O2S
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: -1589.95354253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0098 4.9115 -0.8500 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7951 -177.3157 -180.5737 -26.5631 2.2739 4.9575

JOB |

Energies

Energy Value Units
SCF Done: -1589.95339741 Eh
Zero-point correction 0.427150 Eh
Thermal correction to Energy 0.454228 Eh
Thermal correction to Enthalpy 0.455173 Eh
Thermal correction to Gibbs Free Energy 0.366370 Eh
Sum of electronic and zero-point Energies -1589.526247 Eh
Sum of electronic and thermal Energies -1589.499169 Eh
Sum of electronic and thermal Enthalpies -1589.498225 Eh
Sum of electronic and thermal Free Energies -1589.587028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4642 -4.7237 0.7109 5.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2679 -172.0838 -180.3001 26.4165 -2.0489 4.6557

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