GENERAL INFO

Title: 000033271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21945
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: -740.981109667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5798 -2.9732 -0.6671 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2079 -86.6336 -95.3028 -9.1497 -8.9525 6.9067

JOB |

Energies

Energy Value Units
SCF Done: -740.981100643 Eh
Zero-point correction 0.242898 Eh
Thermal correction to Energy 0.258906 Eh
Thermal correction to Enthalpy 0.259850 Eh
Thermal correction to Gibbs Free Energy 0.198334 Eh
Sum of electronic and zero-point Energies -740.738203 Eh
Sum of electronic and thermal Energies -740.722195 Eh
Sum of electronic and thermal Enthalpies -740.721251 Eh
Sum of electronic and thermal Free Energies -740.782766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 4.1359 1.6674 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1003 -105.5413 -89.6781 -11.6571 -5.8430 10.7469

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