GENERAL INFO

Title: 000198349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 6 S 2
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: -1916.99136302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3429 6.3058 -0.2219 6.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5520 -165.4408 -147.0354 -7.3150 -1.0210 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -1916.99135779 Eh
Zero-point correction 0.324576 Eh
Thermal correction to Energy 0.350690 Eh
Thermal correction to Enthalpy 0.351635 Eh
Thermal correction to Gibbs Free Energy 0.266742 Eh
Sum of electronic and zero-point Energies -1916.666782 Eh
Sum of electronic and thermal Energies -1916.640667 Eh
Sum of electronic and thermal Enthalpies -1916.639723 Eh
Sum of electronic and thermal Free Energies -1916.724615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4110 -5.0775 2.8091 6.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1994 -165.9017 -150.7907 4.7417 -0.5402 7.9987

Report data Creative Commons License
This HTML file Creative Commons License