GENERAL INFO

Title: 000138733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2
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: -304.414235938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3074 2.4166 0.2209 4.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1972 -42.4487 -44.3153 3.1065 0.3649 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -304.414242064 Eh
Zero-point correction 0.123941 Eh
Thermal correction to Energy 0.131212 Eh
Thermal correction to Enthalpy 0.132156 Eh
Thermal correction to Gibbs Free Energy 0.092244 Eh
Sum of electronic and zero-point Energies -304.290301 Eh
Sum of electronic and thermal Energies -304.283030 Eh
Sum of electronic and thermal Enthalpies -304.282086 Eh
Sum of electronic and thermal Free Energies -304.321998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2590 -2.4912 0.0009 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2734 -42.7954 -44.3199 3.1885 0.0040 0.0084

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