GENERAL INFO

Title: 000079322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1199.11135360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 -5.8144 1.1988 5.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1156 -124.6312 -106.3334 -15.0412 -10.0020 -2.9271

JOB |

Energies

Energy Value Units
SCF Done: -1199.11130851 Eh
Zero-point correction 0.198640 Eh
Thermal correction to Energy 0.214813 Eh
Thermal correction to Enthalpy 0.215757 Eh
Thermal correction to Gibbs Free Energy 0.152940 Eh
Sum of electronic and zero-point Energies -1198.912669 Eh
Sum of electronic and thermal Energies -1198.896496 Eh
Sum of electronic and thermal Enthalpies -1198.895551 Eh
Sum of electronic and thermal Free Energies -1198.958368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -5.8071 -1.2510 5.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8861 -122.4890 -106.4837 15.6771 -9.9279 2.6535

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