GENERAL INFO

Title: 000068036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -358.530436166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 -3.1322 0.0374 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6363 -39.0874 -52.8626 -3.8640 0.4937 -0.4805

JOB |

Energies

Energy Value Units
SCF Done: -358.530435660 Eh
Zero-point correction 0.119820 Eh
Thermal correction to Energy 0.127182 Eh
Thermal correction to Enthalpy 0.128127 Eh
Thermal correction to Gibbs Free Energy 0.088906 Eh
Sum of electronic and zero-point Energies -358.410615 Eh
Sum of electronic and thermal Energies -358.403253 Eh
Sum of electronic and thermal Enthalpies -358.402309 Eh
Sum of electronic and thermal Free Energies -358.441529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1643 -3.1572 0.0075 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6074 -39.6063 -52.8862 -4.0154 0.1075 -0.0126

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