GENERAL INFO

Title: 000029703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 2
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: -741.932357457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1684 -4.4031 -1.4212 5.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5793 -88.9082 -88.6413 -5.6551 3.2471 -1.1833

JOB |

Energies

Energy Value Units
SCF Done: -741.932311776 Eh
Zero-point correction 0.250977 Eh
Thermal correction to Energy 0.267296 Eh
Thermal correction to Enthalpy 0.268241 Eh
Thermal correction to Gibbs Free Energy 0.203759 Eh
Sum of electronic and zero-point Energies -741.681334 Eh
Sum of electronic and thermal Energies -741.665015 Eh
Sum of electronic and thermal Enthalpies -741.664071 Eh
Sum of electronic and thermal Free Energies -741.728553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1333 4.5324 -1.0090 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9367 -89.3319 -88.7799 -4.4590 -3.3907 1.0276

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