GENERAL INFO

Title: 000194116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 O 8 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: -1800.71050983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4560 0.5670 1.0256 3.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2065 -192.4549 -168.8261 -16.8614 -24.5434 7.6782

JOB |

Energies

Energy Value Units
SCF Done: -1800.71050108 Eh
Zero-point correction 0.360155 Eh
Thermal correction to Energy 0.389361 Eh
Thermal correction to Enthalpy 0.390305 Eh
Thermal correction to Gibbs Free Energy 0.297106 Eh
Sum of electronic and zero-point Energies -1800.350346 Eh
Sum of electronic and thermal Energies -1800.321140 Eh
Sum of electronic and thermal Enthalpies -1800.320196 Eh
Sum of electronic and thermal Free Energies -1800.413395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5040 -0.5675 0.8468 3.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7011 -192.6744 -171.0973 -16.6865 23.2128 -6.3542

Report data Creative Commons License
This HTML file Creative Commons License