GENERAL INFO

Title: 000143566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -414.980436934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 0.3255 0.1350 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3516 -52.2155 -55.5769 8.6054 -2.4990 -2.1306

JOB |

Energies

Energy Value Units
SCF Done: -414.980440270 Eh
Zero-point correction 0.157462 Eh
Thermal correction to Energy 0.166991 Eh
Thermal correction to Enthalpy 0.167935 Eh
Thermal correction to Gibbs Free Energy 0.122336 Eh
Sum of electronic and zero-point Energies -414.822978 Eh
Sum of electronic and thermal Energies -414.813449 Eh
Sum of electronic and thermal Enthalpies -414.812505 Eh
Sum of electronic and thermal Free Energies -414.858104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8598 -0.2781 0.1995 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7640 -51.3676 -56.4189 9.0151 0.0859 0.9329

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