GENERAL INFO

Title: 000000666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 8 P 2
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: -1829.88227209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5444 8.3030 2.3859 9.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0709 -144.8408 -148.0204 54.4334 -12.5022 -3.2778

JOB |

Energies

Energy Value Units
SCF Done: -1829.88229080 Eh
Zero-point correction 0.215408 Eh
Thermal correction to Energy 0.239161 Eh
Thermal correction to Enthalpy 0.240105 Eh
Thermal correction to Gibbs Free Energy 0.160949 Eh
Sum of electronic and zero-point Energies -1829.666883 Eh
Sum of electronic and thermal Energies -1829.643130 Eh
Sum of electronic and thermal Enthalpies -1829.642186 Eh
Sum of electronic and thermal Free Energies -1829.721342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6753 -8.3196 -2.1145 9.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6570 -146.3670 -147.9805 -58.8183 12.9199 -3.4987

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