GENERAL INFO

Title: 000013708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 O 6 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: -1157.03240496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2064 -1.5907 -3.2871 7.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5081 -90.4743 -102.6023 0.0156 -14.0677 -2.9866

JOB |

Energies

Energy Value Units
SCF Done: -1157.03238599 Eh
Zero-point correction 0.180820 Eh
Thermal correction to Energy 0.198286 Eh
Thermal correction to Enthalpy 0.199230 Eh
Thermal correction to Gibbs Free Energy 0.131862 Eh
Sum of electronic and zero-point Energies -1156.851566 Eh
Sum of electronic and thermal Energies -1156.834100 Eh
Sum of electronic and thermal Enthalpies -1156.833156 Eh
Sum of electronic and thermal Free Energies -1156.900524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2640 1.9245 2.9861 7.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8305 -91.3081 -102.0030 1.9711 12.7234 -4.5998

Report data Creative Commons License
This HTML file Creative Commons License