GENERAL INFO

Title: 000191626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 O 6 P 1 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: -1703.73503662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1215 4.7874 6.7962 12.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2366 -144.4158 -137.3777 -0.2012 12.5429 2.3780

JOB |

Energies

Energy Value Units
SCF Done: -1703.73500031 Eh
Zero-point correction 0.225876 Eh
Thermal correction to Energy 0.245011 Eh
Thermal correction to Enthalpy 0.245955 Eh
Thermal correction to Gibbs Free Energy 0.177641 Eh
Sum of electronic and zero-point Energies -1703.509124 Eh
Sum of electronic and thermal Energies -1703.489989 Eh
Sum of electronic and thermal Enthalpies -1703.489045 Eh
Sum of electronic and thermal Free Energies -1703.557359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1592 2.3378 -7.9343 12.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4870 -144.3025 -135.6399 2.1972 15.4648 0.4914

Report data Creative Commons License
This HTML file Creative Commons License