GENERAL INFO

Title: 000073579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -660.803587176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7474 9.0527 -2.5543 9.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8016 -79.5488 -86.9049 17.4211 -5.1444 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -660.803612278 Eh
Zero-point correction 0.217301 Eh
Thermal correction to Energy 0.230284 Eh
Thermal correction to Enthalpy 0.231229 Eh
Thermal correction to Gibbs Free Energy 0.178626 Eh
Sum of electronic and zero-point Energies -660.586311 Eh
Sum of electronic and thermal Energies -660.573328 Eh
Sum of electronic and thermal Enthalpies -660.572384 Eh
Sum of electronic and thermal Free Energies -660.624986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3770 -9.2774 2.0722 9.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8733 -81.8577 -87.0248 -18.3504 3.9528 0.7550

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