GENERAL INFO

Title: 000295764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3
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: -358.508600421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2736 0.0237 -0.0734 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8596 -49.3478 -49.6847 0.0304 -0.0971 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -358.508600465 Eh
Zero-point correction 0.117890 Eh
Thermal correction to Energy 0.124736 Eh
Thermal correction to Enthalpy 0.125681 Eh
Thermal correction to Gibbs Free Energy 0.087122 Eh
Sum of electronic and zero-point Energies -358.390710 Eh
Sum of electronic and thermal Energies -358.383864 Eh
Sum of electronic and thermal Enthalpies -358.382920 Eh
Sum of electronic and thermal Free Energies -358.421479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2738 -0.0250 0.0656 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9926 -49.3478 -49.6837 -0.0240 0.1073 0.0016

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