GENERAL INFO

Title: 000116943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93404
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: -1050.62601610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3929 -1.5314 0.7537 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7835 -98.2585 -94.2283 2.6088 -10.8450 -3.4596

JOB |

Energies

Energy Value Units
SCF Done: -1050.62592858 Eh
Zero-point correction 0.239728 Eh
Thermal correction to Energy 0.257348 Eh
Thermal correction to Enthalpy 0.258292 Eh
Thermal correction to Gibbs Free Energy 0.188429 Eh
Sum of electronic and zero-point Energies -1050.386201 Eh
Sum of electronic and thermal Energies -1050.368580 Eh
Sum of electronic and thermal Enthalpies -1050.367636 Eh
Sum of electronic and thermal Free Energies -1050.437499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3524 -1.6507 0.4689 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7524 -91.9633 -99.3602 -9.4181 -6.8138 2.6214

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