GENERAL INFO

Title: 000173520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 1
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: -512.154720455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -1.6084 0.4608 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8426 -63.5608 -67.5142 9.1282 -1.8154 -1.2750

JOB |

Energies

Energy Value Units
SCF Done: -512.154721605 Eh
Zero-point correction 0.177717 Eh
Thermal correction to Energy 0.188917 Eh
Thermal correction to Enthalpy 0.189861 Eh
Thermal correction to Gibbs Free Energy 0.140696 Eh
Sum of electronic and zero-point Energies -511.977005 Eh
Sum of electronic and thermal Energies -511.965805 Eh
Sum of electronic and thermal Enthalpies -511.964861 Eh
Sum of electronic and thermal Free Energies -512.014026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7905 -1.6041 -0.5025 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8494 -63.8680 -67.4932 -9.2599 -1.9642 1.2414

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