GENERAL INFO

Title: 000137678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -227.054489211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9217 0.0010 -0.0013 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5311 -27.6585 -31.2090 0.0075 -0.0068 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -227.054489212 Eh
Zero-point correction 0.087106 Eh
Thermal correction to Energy 0.093547 Eh
Thermal correction to Enthalpy 0.094491 Eh
Thermal correction to Gibbs Free Energy 0.057342 Eh
Sum of electronic and zero-point Energies -226.967383 Eh
Sum of electronic and thermal Energies -226.960942 Eh
Sum of electronic and thermal Enthalpies -226.959998 Eh
Sum of electronic and thermal Free Energies -226.997147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9217 0.0022 0.0007 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2906 -27.6585 -31.2090 -0.0022 0.0040 0.0000

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