GENERAL INFO

Title: 000194303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 3 O 5 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: -1191.36803124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 1.7546 2.4741 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6581 -107.0380 -117.1517 8.6962 7.2381 -0.4330

JOB |

Energies

Energy Value Units
SCF Done: -1191.36801560 Eh
Zero-point correction 0.188947 Eh
Thermal correction to Energy 0.206121 Eh
Thermal correction to Enthalpy 0.207066 Eh
Thermal correction to Gibbs Free Energy 0.139967 Eh
Sum of electronic and zero-point Energies -1191.179069 Eh
Sum of electronic and thermal Energies -1191.161894 Eh
Sum of electronic and thermal Enthalpies -1191.160950 Eh
Sum of electronic and thermal Free Energies -1191.228049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4637 -1.3886 -2.6804 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0179 -107.5178 -116.7287 -7.0114 -6.8928 1.0661

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