GENERAL INFO

Title: 000169449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 4 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: -1348.88696769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1569 -5.8822 6.0083 8.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1094 -154.3406 -122.1412 -16.0248 -16.4920 1.1168

JOB |

Energies

Energy Value Units
SCF Done: -1348.88697842 Eh
Zero-point correction 0.257884 Eh
Thermal correction to Energy 0.277811 Eh
Thermal correction to Enthalpy 0.278755 Eh
Thermal correction to Gibbs Free Energy 0.207234 Eh
Sum of electronic and zero-point Energies -1348.629094 Eh
Sum of electronic and thermal Energies -1348.609168 Eh
Sum of electronic and thermal Enthalpies -1348.608224 Eh
Sum of electronic and thermal Free Energies -1348.679744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2733 -5.9882 -5.8984 8.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3787 -152.9894 -122.1532 16.3877 -16.9253 -0.1731

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