GENERAL INFO

Title: 000249155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4S
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: -1048.05108769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2379 3.0929 0.1278 6.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4894 -101.0752 -91.6290 -3.0381 -10.4761 -7.3216

JOB |

Energies

Energy Value Units
SCF Done: -1048.05113316 Eh
Zero-point correction 0.195957 Eh
Thermal correction to Energy 0.211673 Eh
Thermal correction to Enthalpy 0.212617 Eh
Thermal correction to Gibbs Free Energy 0.149452 Eh
Sum of electronic and zero-point Energies -1047.855176 Eh
Sum of electronic and thermal Energies -1047.839460 Eh
Sum of electronic and thermal Enthalpies -1047.838516 Eh
Sum of electronic and thermal Free Energies -1047.901681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2863 2.4637 -1.7340 6.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6387 -105.0885 -88.1107 -8.2825 -6.3412 0.1241

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