GENERAL INFO

Title: 000268013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3S
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: -1277.52429827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6383 -6.0600 1.3071 6.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2144 -141.2723 -131.2125 12.2000 4.4670 4.9518

JOB |

Energies

Energy Value Units
SCF Done: -1277.52426188 Eh
Zero-point correction 0.241985 Eh
Thermal correction to Energy 0.259652 Eh
Thermal correction to Enthalpy 0.260597 Eh
Thermal correction to Gibbs Free Energy 0.193776 Eh
Sum of electronic and zero-point Energies -1277.282277 Eh
Sum of electronic and thermal Energies -1277.264610 Eh
Sum of electronic and thermal Enthalpies -1277.263665 Eh
Sum of electronic and thermal Free Energies -1277.330486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 -5.8535 -1.5566 6.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9090 -138.3739 -131.3611 -16.2197 3.6262 -5.1824

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