GENERAL INFO

Title: 000274163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.692217467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 -2.2991 -1.9208 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8207 -106.1619 -97.2692 -5.2996 -8.1227 -6.4624

JOB |

Energies

Energy Value Units
SCF Done: -798.692221219 Eh
Zero-point correction 0.222074 Eh
Thermal correction to Energy 0.237551 Eh
Thermal correction to Enthalpy 0.238495 Eh
Thermal correction to Gibbs Free Energy 0.177215 Eh
Sum of electronic and zero-point Energies -798.470147 Eh
Sum of electronic and thermal Energies -798.454671 Eh
Sum of electronic and thermal Enthalpies -798.453726 Eh
Sum of electronic and thermal Free Energies -798.515007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6658 -2.4930 1.6833 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4049 -107.6899 -96.1860 5.4726 -7.2584 5.7041

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