GENERAL INFO

Title: 000190988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -739.769132812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8108 -4.3001 -0.3834 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9238 -93.4787 -89.3132 23.1768 -7.9039 -0.4554

JOB |

Energies

Energy Value Units
SCF Done: -739.769087136 Eh
Zero-point correction 0.223529 Eh
Thermal correction to Energy 0.237138 Eh
Thermal correction to Enthalpy 0.238082 Eh
Thermal correction to Gibbs Free Energy 0.183046 Eh
Sum of electronic and zero-point Energies -739.545558 Eh
Sum of electronic and thermal Energies -739.531949 Eh
Sum of electronic and thermal Enthalpies -739.531005 Eh
Sum of electronic and thermal Free Energies -739.586041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9056 -4.2977 -0.0791 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6113 -94.8001 -89.4281 -22.1599 -10.2083 -0.6328

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