GENERAL INFO

Title: 000104475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.242001778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4055 6.8383 2.2697 8.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7433 -85.7081 -98.2264 14.3903 -2.1707 4.6116

JOB |

Energies

Energy Value Units
SCF Done: -816.241913491 Eh
Zero-point correction 0.247487 Eh
Thermal correction to Energy 0.262956 Eh
Thermal correction to Enthalpy 0.263900 Eh
Thermal correction to Gibbs Free Energy 0.202937 Eh
Sum of electronic and zero-point Energies -815.994426 Eh
Sum of electronic and thermal Energies -815.978958 Eh
Sum of electronic and thermal Enthalpies -815.978014 Eh
Sum of electronic and thermal Free Energies -816.038977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2092 6.7643 -1.1052 8.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2640 -85.9314 -99.9050 10.8418 -5.9960 -2.2732

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