GENERAL INFO

Title: 000249655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5S
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: -1389.60875625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3499 -3.3179 -3.1689 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9802 -118.2247 -145.0072 10.0467 -14.2914 5.0778

JOB |

Energies

Energy Value Units
SCF Done: -1389.60876090 Eh
Zero-point correction 0.240827 Eh
Thermal correction to Energy 0.260923 Eh
Thermal correction to Enthalpy 0.261867 Eh
Thermal correction to Gibbs Free Energy 0.188161 Eh
Sum of electronic and zero-point Energies -1389.367934 Eh
Sum of electronic and thermal Energies -1389.347838 Eh
Sum of electronic and thermal Enthalpies -1389.346894 Eh
Sum of electronic and thermal Free Energies -1389.420600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5831 -2.7586 -3.4375 5.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6517 -118.1292 -143.1587 12.1149 -13.3261 5.5054

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