GENERAL INFO

Title: 000015937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -1407.76843251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 -3.0048 -5.9732 7.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2179 -160.8922 -134.4046 18.5926 -11.3151 -1.7253

JOB |

Energies

Energy Value Units
SCF Done: -1407.76833070 Eh
Zero-point correction 0.343128 Eh
Thermal correction to Energy 0.365448 Eh
Thermal correction to Enthalpy 0.366392 Eh
Thermal correction to Gibbs Free Energy 0.288319 Eh
Sum of electronic and zero-point Energies -1407.425203 Eh
Sum of electronic and thermal Energies -1407.402882 Eh
Sum of electronic and thermal Enthalpies -1407.401938 Eh
Sum of electronic and thermal Free Energies -1407.480011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9192 -1.7260 -6.4698 7.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8714 -159.1763 -136.6990 19.1294 -7.7969 -6.4219

Report data Creative Commons License
This HTML file Creative Commons License