GENERAL INFO

Title: 000026500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 4
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: -417.355700365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -1.4595 -0.4296 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6109 -53.8492 -57.9690 2.8646 2.6417 2.0557

JOB |

Energies

Energy Value Units
SCF Done: -417.355687648 Eh
Zero-point correction 0.200520 Eh
Thermal correction to Energy 0.212239 Eh
Thermal correction to Enthalpy 0.213183 Eh
Thermal correction to Gibbs Free Energy 0.162380 Eh
Sum of electronic and zero-point Energies -417.155168 Eh
Sum of electronic and thermal Energies -417.143449 Eh
Sum of electronic and thermal Enthalpies -417.142505 Eh
Sum of electronic and thermal Free Energies -417.193308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9660 1.5045 -0.2794 2.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4476 -53.7521 -58.3051 3.1516 -1.8455 -1.7996

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