GENERAL INFO

Title: 000088618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1087.45561843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.0864 -0.2784 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9482 -103.3558 -97.2067 -0.0457 0.5066 -0.5506

JOB |

Energies

Energy Value Units
SCF Done: -1087.45559404 Eh
Zero-point correction 0.222824 Eh
Thermal correction to Energy 0.241007 Eh
Thermal correction to Enthalpy 0.241951 Eh
Thermal correction to Gibbs Free Energy 0.172594 Eh
Sum of electronic and zero-point Energies -1087.232770 Eh
Sum of electronic and thermal Energies -1087.214587 Eh
Sum of electronic and thermal Enthalpies -1087.213643 Eh
Sum of electronic and thermal Free Energies -1087.283000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.1038 0.0560 2.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9410 -103.7956 -97.1790 -0.0056 0.0159 0.1341

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