GENERAL INFO

Title: 000298624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.421951805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 0.8539 2.6001 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8390 -91.6458 -93.3319 -11.6195 -9.2866 0.0498

JOB |

Energies

Energy Value Units
SCF Done: -796.421961147 Eh
Zero-point correction 0.189257 Eh
Thermal correction to Energy 0.204710 Eh
Thermal correction to Enthalpy 0.205654 Eh
Thermal correction to Gibbs Free Energy 0.144550 Eh
Sum of electronic and zero-point Energies -796.232704 Eh
Sum of electronic and thermal Energies -796.217252 Eh
Sum of electronic and thermal Enthalpies -796.216307 Eh
Sum of electronic and thermal Free Energies -796.277411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1950 0.8144 2.6927 3.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9870 -93.0843 -93.7593 -11.5369 -10.1969 -0.6858

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