GENERAL INFO

Title: 000078503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53066
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: -835.448388963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0389 -0.1281 0.0398 5.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9805 -103.7862 -106.4472 22.9023 2.7258 -2.6621

JOB |

Energies

Energy Value Units
SCF Done: -835.448381480 Eh
Zero-point correction 0.206175 Eh
Thermal correction to Energy 0.220901 Eh
Thermal correction to Enthalpy 0.221846 Eh
Thermal correction to Gibbs Free Energy 0.162162 Eh
Sum of electronic and zero-point Energies -835.242207 Eh
Sum of electronic and thermal Energies -835.227480 Eh
Sum of electronic and thermal Enthalpies -835.226536 Eh
Sum of electronic and thermal Free Energies -835.286220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0389 -0.1230 0.0617 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3325 -103.7077 -106.6190 22.7172 3.3199 -2.7064

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