GENERAL INFO

Title: 000160426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.812403506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1066 2.5787 -0.7204 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1289 -77.7894 -97.3766 3.7397 -7.0540 1.6040

JOB |

Energies

Energy Value Units
SCF Done: -740.812401241 Eh
Zero-point correction 0.224892 Eh
Thermal correction to Energy 0.239706 Eh
Thermal correction to Enthalpy 0.240650 Eh
Thermal correction to Gibbs Free Energy 0.182184 Eh
Sum of electronic and zero-point Energies -740.587509 Eh
Sum of electronic and thermal Energies -740.572695 Eh
Sum of electronic and thermal Enthalpies -740.571751 Eh
Sum of electronic and thermal Free Energies -740.630217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8234 2.4927 -0.7322 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1155 -77.6390 -97.5939 3.8252 -6.6027 0.8828

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