GENERAL INFO

Title: 000056048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -587.240123297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9198 -1.7621 -0.0061 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6891 -80.3767 -69.0293 -12.3493 3.6144 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -587.240120841 Eh
Zero-point correction 0.180902 Eh
Thermal correction to Energy 0.193833 Eh
Thermal correction to Enthalpy 0.194777 Eh
Thermal correction to Gibbs Free Energy 0.139894 Eh
Sum of electronic and zero-point Energies -587.059218 Eh
Sum of electronic and thermal Energies -587.046288 Eh
Sum of electronic and thermal Enthalpies -587.045344 Eh
Sum of electronic and thermal Free Energies -587.100227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9021 -1.7701 0.0646 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2675 -80.7053 -69.0398 11.9528 3.2612 0.5230

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