GENERAL INFO

Title: 000066971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38983
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: -283.556708901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8096 -1.3003 -1.5140 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4161 -36.6705 -39.3919 3.3233 -1.7563 2.8012

JOB |

Energies

Energy Value Units
SCF Done: -283.556696778 Eh
Zero-point correction 0.132406 Eh
Thermal correction to Energy 0.138038 Eh
Thermal correction to Enthalpy 0.138983 Eh
Thermal correction to Gibbs Free Energy 0.103802 Eh
Sum of electronic and zero-point Energies -283.424291 Eh
Sum of electronic and thermal Energies -283.418658 Eh
Sum of electronic and thermal Enthalpies -283.417714 Eh
Sum of electronic and thermal Free Energies -283.452895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 1.6006 1.4411 2.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3439 -38.5132 -39.8282 -0.0748 0.0368 3.1546

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