GENERAL INFO

Title: 000101503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82651
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: -741.929041384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5117 -6.0099 0.8697 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4478 -98.5340 -95.0115 -1.0231 10.8930 -1.9419

JOB |

Energies

Energy Value Units
SCF Done: -741.929032916 Eh
Zero-point correction 0.250028 Eh
Thermal correction to Energy 0.266825 Eh
Thermal correction to Enthalpy 0.267769 Eh
Thermal correction to Gibbs Free Energy 0.202411 Eh
Sum of electronic and zero-point Energies -741.679005 Eh
Sum of electronic and thermal Energies -741.662208 Eh
Sum of electronic and thermal Enthalpies -741.661264 Eh
Sum of electronic and thermal Free Energies -741.726622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7274 6.0382 0.3827 6.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4824 -97.9872 -96.2700 4.6809 -9.8885 -2.9527

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