GENERAL INFO

Title: 000249754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5S
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: -1462.15180889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9853 4.9055 2.7391 7.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4969 -160.8081 -139.9985 -9.3023 21.7590 -3.3024

JOB |

Energies

Energy Value Units
SCF Done: -1462.15185116 Eh
Zero-point correction 0.267577 Eh
Thermal correction to Energy 0.290099 Eh
Thermal correction to Enthalpy 0.291043 Eh
Thermal correction to Gibbs Free Energy 0.211291 Eh
Sum of electronic and zero-point Energies -1461.884275 Eh
Sum of electronic and thermal Energies -1461.861752 Eh
Sum of electronic and thermal Enthalpies -1461.860808 Eh
Sum of electronic and thermal Free Energies -1461.940560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0596 4.8921 -2.6231 7.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2583 -159.9160 -141.9876 8.8859 20.4365 2.8956

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