GENERAL INFO

Title: 000222225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4S
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: -1050.64861764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 -0.3429 -1.3770 2.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0467 -88.8629 -98.0501 -5.9659 -4.6116 3.9091

JOB |

Energies

Energy Value Units
SCF Done: -1050.64859095 Eh
Zero-point correction 0.241828 Eh
Thermal correction to Energy 0.258378 Eh
Thermal correction to Enthalpy 0.259323 Eh
Thermal correction to Gibbs Free Energy 0.195124 Eh
Sum of electronic and zero-point Energies -1050.406763 Eh
Sum of electronic and thermal Energies -1050.390213 Eh
Sum of electronic and thermal Enthalpies -1050.389268 Eh
Sum of electronic and thermal Free Energies -1050.453467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0319 -0.6447 1.2447 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3285 -87.5275 -99.0663 6.8682 -3.1134 -1.5639

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