GENERAL INFO

Title: 000010009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -303.224565111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5260 2.1711 0.0016 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2821 -39.1665 -45.4927 4.5195 -0.0056 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -303.224561256 Eh
Zero-point correction 0.103093 Eh
Thermal correction to Energy 0.108994 Eh
Thermal correction to Enthalpy 0.109938 Eh
Thermal correction to Gibbs Free Energy 0.073830 Eh
Sum of electronic and zero-point Energies -303.121468 Eh
Sum of electronic and thermal Energies -303.115567 Eh
Sum of electronic and thermal Enthalpies -303.114623 Eh
Sum of electronic and thermal Free Energies -303.150731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4456 2.2965 0.0016 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5324 -39.5620 -45.4927 4.4734 -0.0053 -0.0002

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