GENERAL INFO

Title: 000236662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O2S
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: -1048.96498579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6662 0.2629 0.8482 1.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2276 -104.8707 -93.9436 -2.8596 -8.3352 4.9136

JOB |

Energies

Energy Value Units
SCF Done: -1048.96495603 Eh
Zero-point correction 0.189590 Eh
Thermal correction to Energy 0.203699 Eh
Thermal correction to Enthalpy 0.204643 Eh
Thermal correction to Gibbs Free Energy 0.146422 Eh
Sum of electronic and zero-point Energies -1048.775366 Eh
Sum of electronic and thermal Energies -1048.761257 Eh
Sum of electronic and thermal Enthalpies -1048.760313 Eh
Sum of electronic and thermal Free Energies -1048.818534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 -0.9304 0.0165 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1964 -91.5293 -106.7531 -9.5021 -0.1934 -0.0036

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