GENERAL INFO

Title: 000161928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 1
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: -665.583797385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8733 -1.7802 0.2336 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4463 -78.8325 -90.9150 3.3793 1.1219 -3.5576

JOB |

Energies

Energy Value Units
SCF Done: -665.583784558 Eh
Zero-point correction 0.225658 Eh
Thermal correction to Energy 0.239263 Eh
Thermal correction to Enthalpy 0.240207 Eh
Thermal correction to Gibbs Free Energy 0.185440 Eh
Sum of electronic and zero-point Energies -665.358127 Eh
Sum of electronic and thermal Energies -665.344521 Eh
Sum of electronic and thermal Enthalpies -665.343577 Eh
Sum of electronic and thermal Free Energies -665.398345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8612 1.8286 -0.2139 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9767 -78.6940 -91.2296 -3.6088 -1.0557 -2.8311

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