GENERAL INFO

Title: 000268641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5S
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: -1238.67968426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0206 0.6693 0.2808 2.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6580 -99.7685 -115.8669 11.6607 0.5671 -0.7461

JOB |

Energies

Energy Value Units
SCF Done: -1238.67969688 Eh
Zero-point correction 0.237568 Eh
Thermal correction to Energy 0.257204 Eh
Thermal correction to Enthalpy 0.258148 Eh
Thermal correction to Gibbs Free Energy 0.188465 Eh
Sum of electronic and zero-point Energies -1238.442128 Eh
Sum of electronic and thermal Energies -1238.422493 Eh
Sum of electronic and thermal Enthalpies -1238.421549 Eh
Sum of electronic and thermal Free Energies -1238.491232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8726 1.0315 -0.1995 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5401 -97.4047 -114.8639 -10.2331 -0.4950 3.5906

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