GENERAL INFO

Title: 000281597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N6O2
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: -830.512831598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 -0.8094 0.4120 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4220 -91.6737 -100.4088 0.9862 -21.9192 9.8816

JOB |

Energies

Energy Value Units
SCF Done: -830.512875225 Eh
Zero-point correction 0.266798 Eh
Thermal correction to Energy 0.285135 Eh
Thermal correction to Enthalpy 0.286080 Eh
Thermal correction to Gibbs Free Energy 0.218143 Eh
Sum of electronic and zero-point Energies -830.246077 Eh
Sum of electronic and thermal Energies -830.227740 Eh
Sum of electronic and thermal Enthalpies -830.226796 Eh
Sum of electronic and thermal Free Energies -830.294732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6880 0.5027 -0.8801 2.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7680 -84.2017 -106.9670 13.1056 16.8833 -1.7831

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