GENERAL INFO

Title: 000092868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 2 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: -818.226380783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7151 -1.9590 0.0015 3.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0769 -65.6323 -68.9703 3.5344 0.0256 -0.0538

JOB |

Energies

Energy Value Units
SCF Done: -818.226373884 Eh
Zero-point correction 0.111835 Eh
Thermal correction to Energy 0.121173 Eh
Thermal correction to Enthalpy 0.122117 Eh
Thermal correction to Gibbs Free Energy 0.075997 Eh
Sum of electronic and zero-point Energies -818.114539 Eh
Sum of electronic and thermal Energies -818.105201 Eh
Sum of electronic and thermal Enthalpies -818.104257 Eh
Sum of electronic and thermal Free Energies -818.150377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5767 2.1380 -0.0053 3.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4228 -65.5003 -68.9709 2.6411 -0.0287 0.0512

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