GENERAL INFO

Title: 000065729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 4 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: -967.171065753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7023 2.3175 0.0019 8.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8246 -81.3955 -82.2176 2.4976 -0.0023 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -967.171049407 Eh
Zero-point correction 0.097030 Eh
Thermal correction to Energy 0.107360 Eh
Thermal correction to Enthalpy 0.108304 Eh
Thermal correction to Gibbs Free Energy 0.060766 Eh
Sum of electronic and zero-point Energies -967.074019 Eh
Sum of electronic and thermal Energies -967.063690 Eh
Sum of electronic and thermal Enthalpies -967.062746 Eh
Sum of electronic and thermal Free Energies -967.110284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9123 -4.1131 -0.0019 8.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9997 -80.2093 -82.2170 -4.6461 -0.0001 -0.0062

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