GENERAL INFO

Title: 000065266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -413.829393698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 -1.7436 -0.0130 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4981 -49.7636 -57.0318 -1.0713 -0.4724 0.2884

JOB |

Energies

Energy Value Units
SCF Done: -413.829371243 Eh
Zero-point correction 0.135895 Eh
Thermal correction to Energy 0.144534 Eh
Thermal correction to Enthalpy 0.145478 Eh
Thermal correction to Gibbs Free Energy 0.103240 Eh
Sum of electronic and zero-point Energies -413.693476 Eh
Sum of electronic and thermal Energies -413.684837 Eh
Sum of electronic and thermal Enthalpies -413.683893 Eh
Sum of electronic and thermal Free Energies -413.726131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9944 1.8400 -0.0037 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7135 -49.8233 -57.0526 -0.6351 0.0122 -0.0060

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