GENERAL INFO

Title: 000292763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O5
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: -998.126655289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9480 3.7918 0.5637 12.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9236 -110.6850 -109.2993 -20.7793 4.9955 -12.7288

JOB |

Energies

Energy Value Units
SCF Done: -998.126692486 Eh
Zero-point correction 0.216576 Eh
Thermal correction to Energy 0.233372 Eh
Thermal correction to Enthalpy 0.234316 Eh
Thermal correction to Gibbs Free Energy 0.171110 Eh
Sum of electronic and zero-point Energies -997.910116 Eh
Sum of electronic and thermal Energies -997.893320 Eh
Sum of electronic and thermal Enthalpies -997.892376 Eh
Sum of electronic and thermal Free Energies -997.955583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2158 2.1574 1.8912 12.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6426 -106.3325 -107.6730 -15.6321 -0.0753 -15.3187

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