GENERAL INFO

Title: 000096661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 5 O 1 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: -1001.22449915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6162 1.0935 -3.6112 5.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0793 -86.6489 -99.1756 -2.3619 -8.3319 1.5102

JOB |

Energies

Energy Value Units
SCF Done: -1001.22449399 Eh
Zero-point correction 0.204650 Eh
Thermal correction to Energy 0.219671 Eh
Thermal correction to Enthalpy 0.220616 Eh
Thermal correction to Gibbs Free Energy 0.160998 Eh
Sum of electronic and zero-point Energies -1001.019844 Eh
Sum of electronic and thermal Energies -1001.004823 Eh
Sum of electronic and thermal Enthalpies -1001.003878 Eh
Sum of electronic and thermal Free Energies -1001.063496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4934 1.1619 3.7096 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0314 -88.0998 -98.5203 1.6917 -6.5850 -1.9152

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