GENERAL INFO

Title: 000096048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 6 O 6 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: -1834.58094585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5948 -5.1155 -3.6925 9.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3686 -182.4425 -171.2854 18.7270 -18.0832 -1.7610

JOB |

Energies

Energy Value Units
SCF Done: -1834.58091929 Eh
Zero-point correction 0.351718 Eh
Thermal correction to Energy 0.378873 Eh
Thermal correction to Enthalpy 0.379818 Eh
Thermal correction to Gibbs Free Energy 0.290571 Eh
Sum of electronic and zero-point Energies -1834.229202 Eh
Sum of electronic and thermal Energies -1834.202046 Eh
Sum of electronic and thermal Enthalpies -1834.201102 Eh
Sum of electronic and thermal Free Energies -1834.290349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6461 5.3442 3.2503 9.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4127 -181.6605 -170.3644 -16.3835 19.3808 -0.5420

Report data Creative Commons License
This HTML file Creative Commons License