GENERAL INFO

Title: 000137735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70763
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: -304.411210435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7213 1.6480 -0.0069 3.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0480 -33.3145 -44.4316 1.1193 0.0215 0.0362

JOB |

Energies

Energy Value Units
SCF Done: -304.411213031 Eh
Zero-point correction 0.123900 Eh
Thermal correction to Energy 0.129646 Eh
Thermal correction to Enthalpy 0.130590 Eh
Thermal correction to Gibbs Free Energy 0.094388 Eh
Sum of electronic and zero-point Energies -304.287313 Eh
Sum of electronic and thermal Energies -304.281567 Eh
Sum of electronic and thermal Enthalpies -304.280623 Eh
Sum of electronic and thermal Free Energies -304.316825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4670 2.0086 0.0099 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8986 -34.0119 -44.4318 -3.0757 0.0224 -0.0266

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