GENERAL INFO

Title: 000123236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 3
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: -322.823547963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2451 3.6119 0.0006 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6079 -41.7257 -46.7977 -1.6978 0.0012 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -322.823557557 Eh
Zero-point correction 0.154801 Eh
Thermal correction to Energy 0.164160 Eh
Thermal correction to Enthalpy 0.165104 Eh
Thermal correction to Gibbs Free Energy 0.120869 Eh
Sum of electronic and zero-point Energies -322.668756 Eh
Sum of electronic and thermal Energies -322.659398 Eh
Sum of electronic and thermal Enthalpies -322.658454 Eh
Sum of electronic and thermal Free Energies -322.702689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6623 -2.7401 0.0006 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9969 -39.7465 -46.7977 -3.2571 -0.0011 -0.0003

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