GENERAL INFO

Title: 000186157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 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: -662.008393134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0641 -0.8292 -0.5663 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0168 -70.1132 -85.6901 8.2209 0.7415 2.0875

JOB |

Energies

Energy Value Units
SCF Done: -662.008376468 Eh
Zero-point correction 0.239275 Eh
Thermal correction to Energy 0.254514 Eh
Thermal correction to Enthalpy 0.255459 Eh
Thermal correction to Gibbs Free Energy 0.196337 Eh
Sum of electronic and zero-point Energies -661.769101 Eh
Sum of electronic and thermal Energies -661.753862 Eh
Sum of electronic and thermal Enthalpies -661.752918 Eh
Sum of electronic and thermal Free Energies -661.812039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0712 -0.8912 0.4128 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6454 -69.9561 -85.8951 -8.3130 0.3211 -1.1818

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