GENERAL INFO

Title: 000138496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72066
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: -358.430156935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.1069 -3.2681 4.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0170 -42.3891 -47.9848 -0.0007 -0.0007 -1.3769

JOB |

Energies

Energy Value Units
SCF Done: -358.430173092 Eh
Zero-point correction 0.114704 Eh
Thermal correction to Energy 0.123588 Eh
Thermal correction to Enthalpy 0.124532 Eh
Thermal correction to Gibbs Free Energy 0.080591 Eh
Sum of electronic and zero-point Energies -358.315469 Eh
Sum of electronic and thermal Energies -358.306585 Eh
Sum of electronic and thermal Enthalpies -358.305641 Eh
Sum of electronic and thermal Free Energies -358.349582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.7868 3.5450 4.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0166 -42.2572 -48.4388 0.0003 -0.0008 0.9754

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