GENERAL INFO

Title: 000196333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 6 O 7 P 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: -1624.09941101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 -2.1126 -1.4945 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8193 -118.8343 -164.9597 -14.3282 -4.4501 -6.9058

JOB |

Energies

Energy Value Units
SCF Done: -1624.09950472 Eh
Zero-point correction 0.309910 Eh
Thermal correction to Energy 0.334138 Eh
Thermal correction to Enthalpy 0.335082 Eh
Thermal correction to Gibbs Free Energy 0.257515 Eh
Sum of electronic and zero-point Energies -1623.789595 Eh
Sum of electronic and thermal Energies -1623.765367 Eh
Sum of electronic and thermal Enthalpies -1623.764423 Eh
Sum of electronic and thermal Free Energies -1623.841990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 -1.2287 1.5141 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0237 -113.1504 -165.2855 2.0350 -6.2642 4.2943

Report data Creative Commons License
This HTML file Creative Commons License