GENERAL INFO

Title: 000008015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -225.852632218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7100 -2.7864 -0.3272 4.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7954 -28.4628 -30.3802 1.8331 -4.3324 -0.6395

JOB |

Energies

Energy Value Units
SCF Done: -225.852636251 Eh
Zero-point correction 0.065379 Eh
Thermal correction to Energy 0.070713 Eh
Thermal correction to Enthalpy 0.071657 Eh
Thermal correction to Gibbs Free Energy 0.036873 Eh
Sum of electronic and zero-point Energies -225.787258 Eh
Sum of electronic and thermal Energies -225.781923 Eh
Sum of electronic and thermal Enthalpies -225.780979 Eh
Sum of electronic and thermal Free Energies -225.815764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6977 2.2618 1.6871 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2160 -28.2523 -30.0826 -3.8251 2.6788 -0.4254

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