GENERAL INFO

Title: 000065175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 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: -740.912399115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4222 0.3618 4.8083 7.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2079 -86.5516 -95.8432 6.5964 5.4758 -4.8107

JOB |

Energies

Energy Value Units
SCF Done: -740.912337560 Eh
Zero-point correction 0.238867 Eh
Thermal correction to Energy 0.256596 Eh
Thermal correction to Enthalpy 0.257541 Eh
Thermal correction to Gibbs Free Energy 0.190083 Eh
Sum of electronic and zero-point Energies -740.673471 Eh
Sum of electronic and thermal Energies -740.655741 Eh
Sum of electronic and thermal Enthalpies -740.654797 Eh
Sum of electronic and thermal Free Energies -740.722255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4079 -0.4533 -4.8167 7.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4298 -84.8138 -95.7939 -4.7965 6.7529 3.8466

Report data Creative Commons License
This HTML file Creative Commons License