GENERAL INFO

Title: 000253143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5S
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: -1313.50825306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5679 2.0935 -2.1841 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7172 -114.8076 -132.1815 3.8404 -1.9669 7.1472

JOB |

Energies

Energy Value Units
SCF Done: -1313.50823318 Eh
Zero-point correction 0.228145 Eh
Thermal correction to Energy 0.246763 Eh
Thermal correction to Enthalpy 0.247708 Eh
Thermal correction to Gibbs Free Energy 0.179414 Eh
Sum of electronic and zero-point Energies -1313.280088 Eh
Sum of electronic and thermal Energies -1313.261470 Eh
Sum of electronic and thermal Enthalpies -1313.260526 Eh
Sum of electronic and thermal Free Energies -1313.328819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 1.9975 -2.1647 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7617 -114.1958 -132.3307 2.7764 0.5608 6.4791

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