GENERAL INFO

Title: 000012438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12769
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: -1043.51078976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7575 0.7147 -2.1143 4.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2014 -85.3015 -86.2967 -7.3921 -7.2519 -0.0966

JOB |

Energies

Energy Value Units
SCF Done: -1043.51080488 Eh
Zero-point correction 0.121591 Eh
Thermal correction to Energy 0.134509 Eh
Thermal correction to Enthalpy 0.135453 Eh
Thermal correction to Gibbs Free Energy 0.081679 Eh
Sum of electronic and zero-point Energies -1043.389214 Eh
Sum of electronic and thermal Energies -1043.376296 Eh
Sum of electronic and thermal Enthalpies -1043.375352 Eh
Sum of electronic and thermal Free Energies -1043.429125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7985 -2.2752 2.4677 4.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4277 -76.4853 -88.1752 11.3029 5.2945 1.9020

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