GENERAL INFO

Title: 000130562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1275.21440053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4121 -5.5131 5.3606 7.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8079 -119.4591 -135.4806 -5.7199 -7.5564 5.8970

JOB |

Energies

Energy Value Units
SCF Done: -1275.21440977 Eh
Zero-point correction 0.211340 Eh
Thermal correction to Energy 0.227950 Eh
Thermal correction to Enthalpy 0.228894 Eh
Thermal correction to Gibbs Free Energy 0.167008 Eh
Sum of electronic and zero-point Energies -1275.003070 Eh
Sum of electronic and thermal Energies -1274.986460 Eh
Sum of electronic and thermal Enthalpies -1274.985516 Eh
Sum of electronic and thermal Free Energies -1275.047402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 5.7859 -5.0935 7.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9477 -119.0535 -133.8489 4.8358 8.7195 5.8152

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