GENERAL INFO

Title: 000104240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 5 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: -1236.25161948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0363 -6.4608 1.8000 6.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4850 -111.6055 -110.9112 0.1634 0.0750 16.2468

JOB |

Energies

Energy Value Units
SCF Done: -1236.25163593 Eh
Zero-point correction 0.194733 Eh
Thermal correction to Energy 0.212016 Eh
Thermal correction to Enthalpy 0.212960 Eh
Thermal correction to Gibbs Free Energy 0.148202 Eh
Sum of electronic and zero-point Energies -1236.056903 Eh
Sum of electronic and thermal Energies -1236.039620 Eh
Sum of electronic and thermal Enthalpies -1236.038676 Eh
Sum of electronic and thermal Free Energies -1236.103434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 6.5669 -1.3628 6.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4835 -113.1654 -108.5387 -0.0981 -0.1440 15.5056

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