GENERAL INFO

Title: 000004183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 7 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: -1273.49856972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6255 0.6632 0.6389 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9102 -109.2241 -106.4653 -2.0368 -3.4128 -4.5789

JOB |

Energies

Energy Value Units
SCF Done: -1273.49853137 Eh
Zero-point correction 0.204438 Eh
Thermal correction to Energy 0.224042 Eh
Thermal correction to Enthalpy 0.224986 Eh
Thermal correction to Gibbs Free Energy 0.154947 Eh
Sum of electronic and zero-point Energies -1273.294094 Eh
Sum of electronic and thermal Energies -1273.274490 Eh
Sum of electronic and thermal Enthalpies -1273.273545 Eh
Sum of electronic and thermal Free Energies -1273.343584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4469 -1.3374 -0.5648 3.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2388 -112.9321 -103.1206 -1.6831 1.4468 -2.1004

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