GENERAL INFO

Title: 000216012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N5O2
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: -776.290821988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3684 -8.6822 -0.1397 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5503 -96.9011 -93.4910 -2.5245 -3.8550 -0.4868

JOB |

Energies

Energy Value Units
SCF Done: -776.290828061 Eh
Zero-point correction 0.270085 Eh
Thermal correction to Energy 0.287639 Eh
Thermal correction to Enthalpy 0.288583 Eh
Thermal correction to Gibbs Free Energy 0.224043 Eh
Sum of electronic and zero-point Energies -776.020743 Eh
Sum of electronic and thermal Energies -776.003189 Eh
Sum of electronic and thermal Enthalpies -776.002245 Eh
Sum of electronic and thermal Free Energies -776.066785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0563 9.0573 0.6973 9.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3320 -97.0743 -93.1885 -0.5232 3.8723 -0.5830

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