GENERAL INFO

Title: 000051993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1050.44386856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0506 -3.7813 -3.3513 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2528 -103.0349 -102.4162 10.3281 1.5638 -0.9489

JOB |

Energies

Energy Value Units
SCF Done: -1050.44387292 Eh
Zero-point correction 0.238375 Eh
Thermal correction to Energy 0.256489 Eh
Thermal correction to Enthalpy 0.257433 Eh
Thermal correction to Gibbs Free Energy 0.188824 Eh
Sum of electronic and zero-point Energies -1050.205498 Eh
Sum of electronic and thermal Energies -1050.187384 Eh
Sum of electronic and thermal Enthalpies -1050.186440 Eh
Sum of electronic and thermal Free Energies -1050.255049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0926 -4.5414 -2.1944 5.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0784 -100.0039 -102.3136 -4.5769 -8.8377 -0.1995

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