GENERAL INFO

Title: 000276002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.685355467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 -3.3334 -0.0007 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1751 -95.0857 -100.0439 10.5893 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -835.685353665 Eh
Zero-point correction 0.218803 Eh
Thermal correction to Energy 0.234180 Eh
Thermal correction to Enthalpy 0.235124 Eh
Thermal correction to Gibbs Free Energy 0.174190 Eh
Sum of electronic and zero-point Energies -835.466550 Eh
Sum of electronic and thermal Energies -835.451174 Eh
Sum of electronic and thermal Enthalpies -835.450229 Eh
Sum of electronic and thermal Free Energies -835.511164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3203 3.3305 0.0005 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0854 -95.1065 -100.0437 9.7867 -0.0003 -0.0006

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