GENERAL INFO

Title: 000268658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2S
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: -972.867402333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0003 -3.1864 0.0856 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5667 -87.0271 -92.0446 9.0860 -0.0651 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -972.867396494 Eh
Zero-point correction 0.180256 Eh
Thermal correction to Energy 0.193496 Eh
Thermal correction to Enthalpy 0.194440 Eh
Thermal correction to Gibbs Free Energy 0.139936 Eh
Sum of electronic and zero-point Energies -972.687140 Eh
Sum of electronic and thermal Energies -972.673901 Eh
Sum of electronic and thermal Enthalpies -972.672957 Eh
Sum of electronic and thermal Free Energies -972.727461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 3.1999 -0.0019 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0459 -86.5982 -92.0403 8.2869 -0.0074 0.0100

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