GENERAL INFO

Title: 000105524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 3 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: -1462.78237541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7641 -5.3796 -2.6829 12.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2107 -158.3972 -135.7105 26.9886 8.3797 -9.9247

JOB |

Energies

Energy Value Units
SCF Done: -1462.78238568 Eh
Zero-point correction 0.339593 Eh
Thermal correction to Energy 0.365089 Eh
Thermal correction to Enthalpy 0.366033 Eh
Thermal correction to Gibbs Free Energy 0.282660 Eh
Sum of electronic and zero-point Energies -1462.442792 Eh
Sum of electronic and thermal Energies -1462.417297 Eh
Sum of electronic and thermal Enthalpies -1462.416353 Eh
Sum of electronic and thermal Free Energies -1462.499726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2763 0.5031 4.9596 12.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4757 -131.9918 -154.4468 -1.6514 25.4154 -0.0356

Report data Creative Commons License
This HTML file Creative Commons License