GENERAL INFO

Title: 000153685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.703002097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 3.6194 -0.4514 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4145 -86.5968 -84.2040 -3.9678 -3.8622 -0.3978

JOB |

Energies

Energy Value Units
SCF Done: -623.702974076 Eh
Zero-point correction 0.220782 Eh
Thermal correction to Energy 0.233808 Eh
Thermal correction to Enthalpy 0.234752 Eh
Thermal correction to Gibbs Free Energy 0.180121 Eh
Sum of electronic and zero-point Energies -623.482192 Eh
Sum of electronic and thermal Energies -623.469166 Eh
Sum of electronic and thermal Enthalpies -623.468222 Eh
Sum of electronic and thermal Free Energies -623.522853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -3.7309 -0.0138 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5396 -87.1128 -84.3277 -3.1703 4.3273 1.0559

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