GENERAL INFO

Title: 000023493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -797.391911102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 1.3053 0.1252 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2750 -98.8353 -99.9811 5.6510 3.2798 1.3165

JOB |

Energies

Energy Value Units
SCF Done: -797.391932101 Eh
Zero-point correction 0.198024 Eh
Thermal correction to Energy 0.212740 Eh
Thermal correction to Enthalpy 0.213684 Eh
Thermal correction to Gibbs Free Energy 0.154857 Eh
Sum of electronic and zero-point Energies -797.193908 Eh
Sum of electronic and thermal Energies -797.179192 Eh
Sum of electronic and thermal Enthalpies -797.178248 Eh
Sum of electronic and thermal Free Energies -797.237075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 -1.3177 0.0101 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6668 -98.3819 -100.6457 5.7737 0.0247 -0.0496

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