GENERAL INFO

Title: 000022459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -281.177341465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4809 1.1253 0.0008 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7768 -35.6777 -36.2717 5.9750 -0.0009 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -281.177338636 Eh
Zero-point correction 0.085040 Eh
Thermal correction to Energy 0.090313 Eh
Thermal correction to Enthalpy 0.091257 Eh
Thermal correction to Gibbs Free Energy 0.056231 Eh
Sum of electronic and zero-point Energies -281.092299 Eh
Sum of electronic and thermal Energies -281.087026 Eh
Sum of electronic and thermal Enthalpies -281.086082 Eh
Sum of electronic and thermal Free Energies -281.121107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5494 0.8858 0.0005 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6734 -36.4894 -36.2716 5.6094 -0.0008 0.0001

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