GENERAL INFO

Title: 000144800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3
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: -358.442316563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 6.1469 -0.0021 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5212 -52.6869 -46.9289 0.0005 0.0001 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -358.442316564 Eh
Zero-point correction 0.114670 Eh
Thermal correction to Energy 0.122751 Eh
Thermal correction to Enthalpy 0.123695 Eh
Thermal correction to Gibbs Free Energy 0.081263 Eh
Sum of electronic and zero-point Energies -358.327646 Eh
Sum of electronic and thermal Energies -358.319565 Eh
Sum of electronic and thermal Enthalpies -358.318621 Eh
Sum of electronic and thermal Free Energies -358.361053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.1469 0.0021 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5212 -53.8309 -46.9289 0.0001 0.0001 -0.0001

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