GENERAL INFO

Title: 000269010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O4S
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: -1482.70132264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9964 4.3699 -0.8633 8.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9192 -144.7924 -152.0623 21.3091 -7.4419 -1.8244

JOB |

Energies

Energy Value Units
SCF Done: -1482.70135290 Eh
Zero-point correction 0.330174 Eh
Thermal correction to Energy 0.354682 Eh
Thermal correction to Enthalpy 0.355627 Eh
Thermal correction to Gibbs Free Energy 0.274205 Eh
Sum of electronic and zero-point Energies -1482.371179 Eh
Sum of electronic and thermal Energies -1482.346671 Eh
Sum of electronic and thermal Enthalpies -1482.345726 Eh
Sum of electronic and thermal Free Energies -1482.427148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2228 6.3526 1.0790 8.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0539 -157.3983 -151.7709 -16.9806 -8.5645 -0.4107

Report data Creative Commons License
This HTML file Creative Commons License