GENERAL INFO

Title: 000023891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -320.441451570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6350 2.2059 0.5763 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5512 -41.2899 -42.3793 -4.0046 -0.8352 1.7456

JOB |

Energies

Energy Value Units
SCF Done: -320.441454330 Eh
Zero-point correction 0.113672 Eh
Thermal correction to Energy 0.120316 Eh
Thermal correction to Enthalpy 0.121261 Eh
Thermal correction to Gibbs Free Energy 0.080858 Eh
Sum of electronic and zero-point Energies -320.327783 Eh
Sum of electronic and thermal Energies -320.321138 Eh
Sum of electronic and thermal Enthalpies -320.320194 Eh
Sum of electronic and thermal Free Energies -320.360597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6627 2.2084 -0.4168 3.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0841 -41.2922 -42.6313 3.6918 -0.5287 -1.6702

Report data Creative Commons License
This HTML file Creative Commons License