GENERAL INFO

Title: 000265653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H22O3S
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: -1816.09770934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9741 -4.1619 -0.1529 4.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7340 -185.5975 -216.0491 -2.1862 2.4010 -4.8929

JOB |

Energies

Energy Value Units
SCF Done: -1816.09771097 Eh
Zero-point correction 0.432101 Eh
Thermal correction to Energy 0.461994 Eh
Thermal correction to Enthalpy 0.462938 Eh
Thermal correction to Gibbs Free Energy 0.369120 Eh
Sum of electronic and zero-point Energies -1815.665610 Eh
Sum of electronic and thermal Energies -1815.635717 Eh
Sum of electronic and thermal Enthalpies -1815.634773 Eh
Sum of electronic and thermal Free Energies -1815.728591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 4.1723 0.4530 4.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7608 -183.9181 -216.6202 3.6172 -2.4888 -2.8953

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