GENERAL INFO

Title: 000203497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1197.90523049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5414 3.9363 1.2447 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0602 -112.7455 -115.4250 6.1252 -11.0479 -1.4892

JOB |

Energies

Energy Value Units
SCF Done: -1197.90522283 Eh
Zero-point correction 0.176165 Eh
Thermal correction to Energy 0.191523 Eh
Thermal correction to Enthalpy 0.192467 Eh
Thermal correction to Gibbs Free Energy 0.132893 Eh
Sum of electronic and zero-point Energies -1197.729058 Eh
Sum of electronic and thermal Energies -1197.713700 Eh
Sum of electronic and thermal Enthalpies -1197.712756 Eh
Sum of electronic and thermal Free Energies -1197.772329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4735 -3.9546 1.4670 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6672 -112.7106 -115.8523 8.1005 10.2096 1.6048

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