GENERAL INFO

Title: 000230699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.68009824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5301 -2.9275 4.9667 7.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9889 -114.9821 -144.7200 4.3131 -21.6067 2.7372

JOB |

Energies

Energy Value Units
SCF Done: -1368.68011397 Eh
Zero-point correction 0.244556 Eh
Thermal correction to Energy 0.265098 Eh
Thermal correction to Enthalpy 0.266042 Eh
Thermal correction to Gibbs Free Energy 0.192965 Eh
Sum of electronic and zero-point Energies -1368.435558 Eh
Sum of electronic and thermal Energies -1368.415016 Eh
Sum of electronic and thermal Enthalpies -1368.414072 Eh
Sum of electronic and thermal Free Energies -1368.487149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4018 3.8994 -4.4090 7.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4594 -115.4954 -143.5054 -5.6102 21.2905 5.3582

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