GENERAL INFO

Title: 000145221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.250620536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 0.9913 -0.2615 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8840 -85.9848 -89.5880 -7.0999 1.8890 4.4532

JOB |

Energies

Energy Value Units
SCF Done: -684.250624242 Eh
Zero-point correction 0.189814 Eh
Thermal correction to Energy 0.202580 Eh
Thermal correction to Enthalpy 0.203524 Eh
Thermal correction to Gibbs Free Energy 0.149936 Eh
Sum of electronic and zero-point Energies -684.060811 Eh
Sum of electronic and thermal Energies -684.048045 Eh
Sum of electronic and thermal Enthalpies -684.047100 Eh
Sum of electronic and thermal Free Energies -684.100688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1418 0.9883 0.2661 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5123 -86.4600 -89.2285 7.1666 1.8496 -4.4905

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