GENERAL INFO

Title: 000082078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1086.12697356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 7.2365 1.5095 7.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7042 -109.1853 -90.5791 -0.6645 -3.8785 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1086.12688140 Eh
Zero-point correction 0.201922 Eh
Thermal correction to Energy 0.217944 Eh
Thermal correction to Enthalpy 0.218888 Eh
Thermal correction to Gibbs Free Energy 0.155020 Eh
Sum of electronic and zero-point Energies -1085.924959 Eh
Sum of electronic and thermal Energies -1085.908937 Eh
Sum of electronic and thermal Enthalpies -1085.907993 Eh
Sum of electronic and thermal Free Energies -1085.971862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3361 6.7995 -2.9677 7.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0971 -99.8684 -97.2101 -0.5314 -3.6186 8.6674

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