GENERAL INFO

Title: 000079096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51639
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: -304.403216682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5888 -1.2951 -0.0001 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9572 -42.3587 -44.4000 -0.2037 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -304.403216582 Eh
Zero-point correction 0.123764 Eh
Thermal correction to Energy 0.130268 Eh
Thermal correction to Enthalpy 0.131212 Eh
Thermal correction to Gibbs Free Energy 0.092789 Eh
Sum of electronic and zero-point Energies -304.279452 Eh
Sum of electronic and thermal Energies -304.272948 Eh
Sum of electronic and thermal Enthalpies -304.272004 Eh
Sum of electronic and thermal Free Energies -304.310427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5915 1.2918 0.0001 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0222 -42.2896 -44.4000 0.2091 0.0012 0.0001

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