GENERAL INFO

Title: 000014683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 7 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: -959.319038852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 -4.5648 0.1891 4.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2461 -97.0388 -126.2274 11.2692 -0.2432 -1.0067

JOB |

Energies

Energy Value Units
SCF Done: -959.319045972 Eh
Zero-point correction 0.237211 Eh
Thermal correction to Energy 0.254017 Eh
Thermal correction to Enthalpy 0.254961 Eh
Thermal correction to Gibbs Free Energy 0.192389 Eh
Sum of electronic and zero-point Energies -959.081835 Eh
Sum of electronic and thermal Energies -959.065029 Eh
Sum of electronic and thermal Enthalpies -959.064085 Eh
Sum of electronic and thermal Free Energies -959.126657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5733 4.5687 0.0007 4.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6076 -97.1801 -126.2629 10.7115 -0.0029 0.0049

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