GENERAL INFO

Title: 000005431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 7 P 2 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: -2292.47835418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9641 -9.6795 -3.4157 12.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9264 -156.7281 -176.8463 -15.0077 13.9364 -4.2511

JOB |

Energies

Energy Value Units
SCF Done: -2292.47837250 Eh
Zero-point correction 0.313608 Eh
Thermal correction to Energy 0.342396 Eh
Thermal correction to Enthalpy 0.343341 Eh
Thermal correction to Gibbs Free Energy 0.252154 Eh
Sum of electronic and zero-point Energies -2292.164764 Eh
Sum of electronic and thermal Energies -2292.135976 Eh
Sum of electronic and thermal Enthalpies -2292.135032 Eh
Sum of electronic and thermal Free Energies -2292.226219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8705 -10.6106 2.6089 12.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9346 -155.5004 -173.5019 15.9293 12.6763 7.7225

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