GENERAL INFO

Title: 000231384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.256070111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8502 -0.8999 2.5976 5.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7193 -87.8561 -88.3220 4.4505 5.2936 -7.1656

JOB |

Energies

Energy Value Units
SCF Done: -684.256064925 Eh
Zero-point correction 0.190828 Eh
Thermal correction to Energy 0.203589 Eh
Thermal correction to Enthalpy 0.204533 Eh
Thermal correction to Gibbs Free Energy 0.151591 Eh
Sum of electronic and zero-point Energies -684.065237 Eh
Sum of electronic and thermal Energies -684.052476 Eh
Sum of electronic and thermal Enthalpies -684.051532 Eh
Sum of electronic and thermal Free Energies -684.104474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9272 -1.0189 2.4015 5.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7428 -86.9809 -89.4360 3.7546 6.0823 -6.8551

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