GENERAL INFO

Title: 000235018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N5O2
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: -737.145341123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3111 -5.0280 -0.9339 8.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4192 -84.0907 -91.4042 0.7300 -7.1320 2.1051

JOB |

Energies

Energy Value Units
SCF Done: -737.145310318 Eh
Zero-point correction 0.247936 Eh
Thermal correction to Energy 0.261848 Eh
Thermal correction to Enthalpy 0.262792 Eh
Thermal correction to Gibbs Free Energy 0.205934 Eh
Sum of electronic and zero-point Energies -736.897375 Eh
Sum of electronic and thermal Energies -736.883463 Eh
Sum of electronic and thermal Enthalpies -736.882519 Eh
Sum of electronic and thermal Free Energies -736.939376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3809 -4.8445 -1.2864 8.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2789 -84.6295 -90.6869 2.0552 -7.5545 2.1987

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