GENERAL INFO

Title: 000035024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 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: -721.099856921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 -0.5050 -0.0033 0.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4733 -93.0129 -89.2768 5.6380 0.0195 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -721.099864110 Eh
Zero-point correction 0.254063 Eh
Thermal correction to Energy 0.270641 Eh
Thermal correction to Enthalpy 0.271586 Eh
Thermal correction to Gibbs Free Energy 0.208651 Eh
Sum of electronic and zero-point Energies -720.845801 Eh
Sum of electronic and thermal Energies -720.829223 Eh
Sum of electronic and thermal Enthalpies -720.828278 Eh
Sum of electronic and thermal Free Energies -720.891213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7584 0.5195 0.0031 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7573 -92.8183 -89.2771 -6.1480 -0.0206 0.0337

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