GENERAL INFO

Title: 000052780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -759.367275164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9355 -6.1390 0.7270 10.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4479 -90.2630 -91.5359 -10.8618 -9.8889 2.6226

JOB |

Energies

Energy Value Units
SCF Done: -759.367277895 Eh
Zero-point correction 0.192855 Eh
Thermal correction to Energy 0.206991 Eh
Thermal correction to Enthalpy 0.207936 Eh
Thermal correction to Gibbs Free Energy 0.149238 Eh
Sum of electronic and zero-point Energies -759.174423 Eh
Sum of electronic and thermal Energies -759.160286 Eh
Sum of electronic and thermal Enthalpies -759.159342 Eh
Sum of electronic and thermal Free Energies -759.218040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9202 -5.8411 2.0834 10.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6545 -89.2656 -92.7370 -12.2542 -7.5440 2.3629

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