GENERAL INFO

Title: 000074132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 6 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: -1711.57335229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 3.2824 -2.8009 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9180 -174.9547 -183.2100 -7.0578 -18.8890 3.6696

JOB |

Energies

Energy Value Units
SCF Done: -1711.57330810 Eh
Zero-point correction 0.312172 Eh
Thermal correction to Energy 0.336643 Eh
Thermal correction to Enthalpy 0.337588 Eh
Thermal correction to Gibbs Free Energy 0.256260 Eh
Sum of electronic and zero-point Energies -1711.261136 Eh
Sum of electronic and thermal Energies -1711.236665 Eh
Sum of electronic and thermal Enthalpies -1711.235721 Eh
Sum of electronic and thermal Free Energies -1711.317048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2006 -3.3713 -2.5737 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1401 -175.3870 -182.6519 -6.6783 18.0911 -3.0139

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