GENERAL INFO

Title: 000092823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 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: -1528.30315592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8362 -4.5595 -2.7241 14.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4752 -116.6103 -145.9137 24.3228 -19.0004 -2.5521

JOB |

Energies

Energy Value Units
SCF Done: -1528.30320914 Eh
Zero-point correction 0.242986 Eh
Thermal correction to Energy 0.264821 Eh
Thermal correction to Enthalpy 0.265765 Eh
Thermal correction to Gibbs Free Energy 0.190460 Eh
Sum of electronic and zero-point Energies -1528.060223 Eh
Sum of electronic and thermal Energies -1528.038389 Eh
Sum of electronic and thermal Enthalpies -1528.037444 Eh
Sum of electronic and thermal Free Energies -1528.112749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5230 5.0209 -3.4013 14.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3598 -120.4841 -143.8012 31.1798 18.2278 1.0842

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