GENERAL INFO

Title: 000101544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 8 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: -1457.26367259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5058 -5.1219 -2.5720 8.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2669 -122.4209 -138.3733 -2.6681 -17.5465 19.0817

JOB |

Energies

Energy Value Units
SCF Done: -1457.26357989 Eh
Zero-point correction 0.252935 Eh
Thermal correction to Energy 0.273944 Eh
Thermal correction to Enthalpy 0.274888 Eh
Thermal correction to Gibbs Free Energy 0.203041 Eh
Sum of electronic and zero-point Energies -1457.010644 Eh
Sum of electronic and thermal Energies -1456.989636 Eh
Sum of electronic and thermal Enthalpies -1456.988691 Eh
Sum of electronic and thermal Free Energies -1457.060539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0710 1.8722 2.5550 8.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4105 -127.3560 -136.6803 -5.4638 19.5527 13.9675

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