GENERAL INFO

Title: 000090954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 3
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: -662.348741936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4245 -4.0780 0.2298 9.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5183 -79.0784 -71.3864 0.3007 5.9965 -0.6606

JOB |

Energies

Energy Value Units
SCF Done: -662.348719526 Eh
Zero-point correction 0.185148 Eh
Thermal correction to Energy 0.198539 Eh
Thermal correction to Enthalpy 0.199483 Eh
Thermal correction to Gibbs Free Energy 0.143697 Eh
Sum of electronic and zero-point Energies -662.163572 Eh
Sum of electronic and thermal Energies -662.150181 Eh
Sum of electronic and thermal Enthalpies -662.149237 Eh
Sum of electronic and thermal Free Energies -662.205022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5692 3.7248 -0.5933 9.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0433 -79.6101 -71.3907 -0.2535 -5.8792 -0.4189

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