GENERAL INFO

Title: 000270961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4S
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: -1086.15124510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 -2.0404 -4.9851 5.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5485 -91.8219 -103.5292 1.7452 -9.9452 -3.5762

JOB |

Energies

Energy Value Units
SCF Done: -1086.15124287 Eh
Zero-point correction 0.201425 Eh
Thermal correction to Energy 0.217596 Eh
Thermal correction to Enthalpy 0.218540 Eh
Thermal correction to Gibbs Free Energy 0.155496 Eh
Sum of electronic and zero-point Energies -1085.949818 Eh
Sum of electronic and thermal Energies -1085.933647 Eh
Sum of electronic and thermal Enthalpies -1085.932703 Eh
Sum of electronic and thermal Free Energies -1085.995747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6946 -1.8590 -4.9409 5.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1805 -91.4700 -101.4968 2.3282 -9.7626 -2.8473

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