GENERAL INFO

Title: 000165138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.313359631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3079 -7.1857 0.9139 11.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2828 -123.2674 -101.0166 23.8373 -16.0800 -2.7062

JOB |

Energies

Energy Value Units
SCF Done: -962.313276601 Eh
Zero-point correction 0.242339 Eh
Thermal correction to Energy 0.259863 Eh
Thermal correction to Enthalpy 0.260807 Eh
Thermal correction to Gibbs Free Energy 0.196430 Eh
Sum of electronic and zero-point Energies -962.070937 Eh
Sum of electronic and thermal Energies -962.053414 Eh
Sum of electronic and thermal Enthalpies -962.052470 Eh
Sum of electronic and thermal Free Energies -962.116846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5975 4.1097 -3.5366 11.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3237 -109.4846 -111.2213 26.1203 -16.5333 -2.6511

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