GENERAL INFO

Title: 000195081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 2
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: -696.697116628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4714 -0.7876 0.1377 6.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1014 -64.3811 -84.1856 13.4104 2.6881 -1.6190

JOB |

Energies

Energy Value Units
SCF Done: -696.697126215 Eh
Zero-point correction 0.194645 Eh
Thermal correction to Energy 0.208227 Eh
Thermal correction to Enthalpy 0.209171 Eh
Thermal correction to Gibbs Free Energy 0.153857 Eh
Sum of electronic and zero-point Energies -696.502482 Eh
Sum of electronic and thermal Energies -696.488899 Eh
Sum of electronic and thermal Enthalpies -696.487955 Eh
Sum of electronic and thermal Free Energies -696.543269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8796 2.5945 -1.1049 6.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8617 -75.8452 -83.6519 15.7614 -9.3987 -2.7073

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