GENERAL INFO

Title: 000010439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7591
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: -303.233961696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0168 2.0493 -0.0602 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2519 -38.8488 -45.5206 2.5454 -0.5439 -0.2088

JOB |

Energies

Energy Value Units
SCF Done: -303.233960334 Eh
Zero-point correction 0.103405 Eh
Thermal correction to Energy 0.109210 Eh
Thermal correction to Enthalpy 0.110154 Eh
Thermal correction to Gibbs Free Energy 0.074203 Eh
Sum of electronic and zero-point Energies -303.130555 Eh
Sum of electronic and thermal Energies -303.124750 Eh
Sum of electronic and thermal Enthalpies -303.123806 Eh
Sum of electronic and thermal Free Energies -303.159757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 2.0501 0.0088 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3660 -38.9361 -45.5410 -2.4027 -0.0175 0.0029

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