GENERAL INFO

Title: 000020314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14941
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: -358.520927368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 1.9894 0.0163 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0217 -43.5442 -52.7417 -3.2614 0.5717 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -358.520924117 Eh
Zero-point correction 0.118783 Eh
Thermal correction to Energy 0.126612 Eh
Thermal correction to Enthalpy 0.127556 Eh
Thermal correction to Gibbs Free Energy 0.087371 Eh
Sum of electronic and zero-point Energies -358.402142 Eh
Sum of electronic and thermal Energies -358.394312 Eh
Sum of electronic and thermal Enthalpies -358.393368 Eh
Sum of electronic and thermal Free Energies -358.433553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1255 1.9959 0.0098 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9893 -43.6514 -52.7559 -3.2114 0.0600 -0.0016

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