GENERAL INFO

Title: 000115623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93788
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: -1087.32113895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5754 3.7047 1.0794 6.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1457 -117.7526 -94.9923 -7.5302 7.1194 7.8305

JOB |

Energies

Energy Value Units
SCF Done: -1087.32108559 Eh
Zero-point correction 0.224249 Eh
Thermal correction to Energy 0.239826 Eh
Thermal correction to Enthalpy 0.240770 Eh
Thermal correction to Gibbs Free Energy 0.179647 Eh
Sum of electronic and zero-point Energies -1087.096837 Eh
Sum of electronic and thermal Energies -1087.081260 Eh
Sum of electronic and thermal Enthalpies -1087.080316 Eh
Sum of electronic and thermal Free Energies -1087.141438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5241 -2.8455 -2.7143 6.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8525 -116.8617 -94.4575 12.4901 -1.9117 -6.4374

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