GENERAL INFO

Title: 000266119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -933.881939179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2228 0.7596 0.3668 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0037 -82.3887 -77.6778 -8.7482 -3.5156 1.6125

JOB |

Energies

Energy Value Units
SCF Done: -933.881909210 Eh
Zero-point correction 0.180379 Eh
Thermal correction to Energy 0.193302 Eh
Thermal correction to Enthalpy 0.194247 Eh
Thermal correction to Gibbs Free Energy 0.139121 Eh
Sum of electronic and zero-point Energies -933.701530 Eh
Sum of electronic and thermal Energies -933.688607 Eh
Sum of electronic and thermal Enthalpies -933.687663 Eh
Sum of electronic and thermal Free Energies -933.742788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0947 -1.1221 -0.0830 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8389 -78.5418 -78.2350 13.0668 0.4128 0.0198

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