GENERAL INFO

Title: 000014461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -283.580101397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5840 -3.8293 -0.0199 3.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3644 -37.1713 -40.5887 -3.5979 -0.1654 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -283.580077109 Eh
Zero-point correction 0.127651 Eh
Thermal correction to Energy 0.135020 Eh
Thermal correction to Enthalpy 0.135964 Eh
Thermal correction to Gibbs Free Energy 0.096557 Eh
Sum of electronic and zero-point Energies -283.452426 Eh
Sum of electronic and thermal Energies -283.445057 Eh
Sum of electronic and thermal Enthalpies -283.444113 Eh
Sum of electronic and thermal Free Energies -283.483520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 3.8624 -0.0280 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8969 -38.1797 -40.5908 -3.1857 0.0643 0.0251

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