GENERAL INFO

Title: 000262310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3S
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: -1316.61684750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 0.9024 -3.6202 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5093 -120.8226 -146.0300 4.7407 -3.3584 7.9064

JOB |

Energies

Energy Value Units
SCF Done: -1316.61689139 Eh
Zero-point correction 0.266950 Eh
Thermal correction to Energy 0.286485 Eh
Thermal correction to Enthalpy 0.287429 Eh
Thermal correction to Gibbs Free Energy 0.216228 Eh
Sum of electronic and zero-point Energies -1316.349942 Eh
Sum of electronic and thermal Energies -1316.330407 Eh
Sum of electronic and thermal Enthalpies -1316.329463 Eh
Sum of electronic and thermal Free Energies -1316.400663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 0.8709 -3.7644 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7664 -117.4502 -145.5608 7.8798 -7.0506 4.3848

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