GENERAL INFO

Title: 000028964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -739.511555528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2071 -0.0005 0.0001 4.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7901 -68.3722 -94.9336 -0.0041 0.0004 0.6096

JOB |

Energies

Energy Value Units
SCF Done: -739.511556015 Eh
Zero-point correction 0.205261 Eh
Thermal correction to Energy 0.219573 Eh
Thermal correction to Enthalpy 0.220517 Eh
Thermal correction to Gibbs Free Energy 0.163326 Eh
Sum of electronic and zero-point Energies -739.306295 Eh
Sum of electronic and thermal Energies -739.291983 Eh
Sum of electronic and thermal Enthalpies -739.291039 Eh
Sum of electronic and thermal Free Energies -739.348230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2071 0.0000 0.0000 4.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2639 -68.3581 -94.9476 0.0001 0.0002 0.0278

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