GENERAL INFO

Title: 000079836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 3
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: -835.534363635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4670 3.9115 0.5950 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8963 -100.7041 -106.6452 26.6411 2.1821 1.0255

JOB |

Energies

Energy Value Units
SCF Done: -835.534360115 Eh
Zero-point correction 0.206461 Eh
Thermal correction to Energy 0.221438 Eh
Thermal correction to Enthalpy 0.222382 Eh
Thermal correction to Gibbs Free Energy 0.162334 Eh
Sum of electronic and zero-point Energies -835.327899 Eh
Sum of electronic and thermal Energies -835.312922 Eh
Sum of electronic and thermal Enthalpies -835.311978 Eh
Sum of electronic and thermal Free Energies -835.372026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 3.8952 0.5662 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8959 -101.3889 -106.6508 27.1127 2.0235 1.0172

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