GENERAL INFO

Title: 000129095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -740.474666843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 -6.0768 -2.3959 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0773 -99.0758 -98.8631 4.5668 10.4233 5.6176

JOB |

Energies

Energy Value Units
SCF Done: -740.474629332 Eh
Zero-point correction 0.215155 Eh
Thermal correction to Energy 0.228587 Eh
Thermal correction to Enthalpy 0.229532 Eh
Thermal correction to Gibbs Free Energy 0.172672 Eh
Sum of electronic and zero-point Energies -740.259474 Eh
Sum of electronic and thermal Energies -740.246042 Eh
Sum of electronic and thermal Enthalpies -740.245098 Eh
Sum of electronic and thermal Free Energies -740.301958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 -4.6057 -4.6450 6.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1609 -103.0584 -96.1852 -1.1056 11.2438 2.7360

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