GENERAL INFO

Title: 000282791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O5
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: -942.959431960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3796 0.8347 -0.2068 7.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5738 -117.1707 -101.2054 1.2555 -1.4750 -8.8025

JOB |

Energies

Energy Value Units
SCF Done: -942.959365586 Eh
Zero-point correction 0.205034 Eh
Thermal correction to Energy 0.220174 Eh
Thermal correction to Enthalpy 0.221118 Eh
Thermal correction to Gibbs Free Energy 0.161099 Eh
Sum of electronic and zero-point Energies -942.754332 Eh
Sum of electronic and thermal Energies -942.739192 Eh
Sum of electronic and thermal Enthalpies -942.738248 Eh
Sum of electronic and thermal Free Energies -942.798266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2420 1.6386 0.2568 7.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1981 -120.4236 -98.0067 -0.1536 -1.5781 3.9113

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