GENERAL INFO

Title: 000179540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 5 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: -1122.01445545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4364 0.7518 -2.5885 6.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7046 -93.8514 -93.8951 -10.6760 -17.7633 -3.8977

JOB |

Energies

Energy Value Units
SCF Done: -1122.01447055 Eh
Zero-point correction 0.177747 Eh
Thermal correction to Energy 0.193369 Eh
Thermal correction to Enthalpy 0.194313 Eh
Thermal correction to Gibbs Free Energy 0.132653 Eh
Sum of electronic and zero-point Energies -1121.836724 Eh
Sum of electronic and thermal Energies -1121.821102 Eh
Sum of electronic and thermal Enthalpies -1121.820158 Eh
Sum of electronic and thermal Free Energies -1121.881818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4038 -1.5834 2.2739 6.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7944 -91.6984 -98.6610 1.4004 20.1743 -2.6415

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