GENERAL INFO

Title: 000094501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 3 O 4 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: -1669.96983603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0886 1.5789 2.7701 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9311 -134.4569 -146.7294 18.2538 -9.7906 6.1182

JOB |

Energies

Energy Value Units
SCF Done: -1669.96977462 Eh
Zero-point correction 0.274776 Eh
Thermal correction to Energy 0.297512 Eh
Thermal correction to Enthalpy 0.298456 Eh
Thermal correction to Gibbs Free Energy 0.218252 Eh
Sum of electronic and zero-point Energies -1669.694999 Eh
Sum of electronic and thermal Energies -1669.672263 Eh
Sum of electronic and thermal Enthalpies -1669.671319 Eh
Sum of electronic and thermal Free Energies -1669.751523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0675 1.5150 -2.8288 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7102 -135.8816 -147.4235 -17.4975 -6.7228 -6.5951

Report data Creative Commons License
This HTML file Creative Commons License