GENERAL INFO

Title: 000245824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2S
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: -974.058514963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 4.1693 1.8979 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6182 -99.3394 -91.2868 -0.2992 2.4369 -2.6119

JOB |

Energies

Energy Value Units
SCF Done: -974.058518413 Eh
Zero-point correction 0.203174 Eh
Thermal correction to Energy 0.216327 Eh
Thermal correction to Enthalpy 0.217272 Eh
Thermal correction to Gibbs Free Energy 0.163399 Eh
Sum of electronic and zero-point Energies -973.855344 Eh
Sum of electronic and thermal Energies -973.842191 Eh
Sum of electronic and thermal Enthalpies -973.841247 Eh
Sum of electronic and thermal Free Energies -973.895119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3812 -3.8097 2.5597 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4348 -99.3242 -92.0651 0.5605 -2.8628 3.8262

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