GENERAL INFO

Title: 000072699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45736
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: -684.259543745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 3.4086 -0.0112 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5238 -86.7379 -90.2066 -5.7907 -0.4237 0.4722

JOB |

Energies

Energy Value Units
SCF Done: -684.259490787 Eh
Zero-point correction 0.191344 Eh
Thermal correction to Energy 0.203996 Eh
Thermal correction to Enthalpy 0.204940 Eh
Thermal correction to Gibbs Free Energy 0.151680 Eh
Sum of electronic and zero-point Energies -684.068147 Eh
Sum of electronic and thermal Energies -684.055495 Eh
Sum of electronic and thermal Enthalpies -684.054551 Eh
Sum of electronic and thermal Free Energies -684.107810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8566 -3.4559 0.0029 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7232 -87.8240 -90.2214 -4.7986 -0.0011 0.0089

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