GENERAL INFO

Title: 000005720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3 S 1
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: -1278.74522944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0954 -2.9208 -2.0431 3.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0996 -133.4097 -125.8014 3.5822 -2.9695 -4.6460

JOB |

Energies

Energy Value Units
SCF Done: -1278.74521403 Eh
Zero-point correction 0.264654 Eh
Thermal correction to Energy 0.283049 Eh
Thermal correction to Enthalpy 0.283994 Eh
Thermal correction to Gibbs Free Energy 0.216361 Eh
Sum of electronic and zero-point Energies -1278.480560 Eh
Sum of electronic and thermal Energies -1278.462165 Eh
Sum of electronic and thermal Enthalpies -1278.461221 Eh
Sum of electronic and thermal Free Energies -1278.528853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3272 -2.9520 1.9728 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1494 -133.4708 -125.9284 -4.5920 -2.1202 4.5045

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