GENERAL INFO

Title: 000263000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4S
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: -1388.09820768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0932 -0.3983 3.8614 9.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0809 -131.0683 -144.6623 19.2176 -3.8684 8.1732

JOB |

Energies

Energy Value Units
SCF Done: -1388.09822328 Eh
Zero-point correction 0.283153 Eh
Thermal correction to Energy 0.304862 Eh
Thermal correction to Enthalpy 0.305806 Eh
Thermal correction to Gibbs Free Energy 0.230384 Eh
Sum of electronic and zero-point Energies -1387.815070 Eh
Sum of electronic and thermal Energies -1387.793361 Eh
Sum of electronic and thermal Enthalpies -1387.792417 Eh
Sum of electronic and thermal Free Energies -1387.867839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0583 -0.5308 -3.9267 9.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8561 -131.4874 -143.8284 -19.7010 -3.2209 -8.2274

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