GENERAL INFO

Title: 000257218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4S
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: -1089.88579691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 -0.9093 2.8926 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6644 -96.9201 -99.0816 5.5372 8.9271 1.9971

JOB |

Energies

Energy Value Units
SCF Done: -1089.88562180 Eh
Zero-point correction 0.269034 Eh
Thermal correction to Energy 0.287468 Eh
Thermal correction to Enthalpy 0.288412 Eh
Thermal correction to Gibbs Free Energy 0.221234 Eh
Sum of electronic and zero-point Energies -1089.616588 Eh
Sum of electronic and thermal Energies -1089.598154 Eh
Sum of electronic and thermal Enthalpies -1089.597210 Eh
Sum of electronic and thermal Free Energies -1089.664387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0128 -0.6599 3.0296 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3262 -95.2439 -100.3559 5.8865 8.2272 2.3736

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