GENERAL INFO

Title: 000008477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1043.52358389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4350 3.3097 1.4417 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2207 -82.7465 -85.5003 -4.2925 8.1216 -3.8184

JOB |

Energies

Energy Value Units
SCF Done: -1043.52358613 Eh
Zero-point correction 0.121944 Eh
Thermal correction to Energy 0.134838 Eh
Thermal correction to Enthalpy 0.135783 Eh
Thermal correction to Gibbs Free Energy 0.081495 Eh
Sum of electronic and zero-point Energies -1043.401642 Eh
Sum of electronic and thermal Energies -1043.388748 Eh
Sum of electronic and thermal Enthalpies -1043.387804 Eh
Sum of electronic and thermal Free Energies -1043.442091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5512 3.1445 1.5274 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1401 -82.4983 -85.9026 -5.0716 7.8551 -3.3145

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