GENERAL INFO

Title: 000044993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 3 O 1
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: -358.737460961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5248 2.4779 0.1544 6.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1054 -35.8410 -45.5300 -5.3904 -3.7594 -0.4022

JOB |

Energies

Energy Value Units
SCF Done: -358.737462613 Eh
Zero-point correction 0.133984 Eh
Thermal correction to Energy 0.142402 Eh
Thermal correction to Enthalpy 0.143346 Eh
Thermal correction to Gibbs Free Energy 0.101046 Eh
Sum of electronic and zero-point Energies -358.603479 Eh
Sum of electronic and thermal Energies -358.595061 Eh
Sum of electronic and thermal Enthalpies -358.594116 Eh
Sum of electronic and thermal Free Energies -358.636416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5882 2.3089 0.3585 6.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3086 -35.4935 -45.7662 -5.1336 -3.6812 -0.3021

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