GENERAL INFO

Title: 000151523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -608.076951668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -0.5141 0.3335 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9745 -83.4988 -74.3383 1.2830 1.0997 -3.3024

JOB |

Energies

Energy Value Units
SCF Done: -608.076960924 Eh
Zero-point correction 0.176154 Eh
Thermal correction to Energy 0.188360 Eh
Thermal correction to Enthalpy 0.189304 Eh
Thermal correction to Gibbs Free Energy 0.136398 Eh
Sum of electronic and zero-point Energies -607.900807 Eh
Sum of electronic and thermal Energies -607.888601 Eh
Sum of electronic and thermal Enthalpies -607.887657 Eh
Sum of electronic and thermal Free Energies -607.940563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 -0.5188 -0.3308 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9222 -83.4849 -74.3766 -1.0253 1.1493 3.3710

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