GENERAL INFO

Title: 000254004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157822
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: -796.336442625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7825 1.7758 0.4249 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7173 -91.9904 -99.3891 6.2864 -10.9020 -7.8446

JOB |

Energies

Energy Value Units
SCF Done: -796.336440570 Eh
Zero-point correction 0.187540 Eh
Thermal correction to Energy 0.203053 Eh
Thermal correction to Enthalpy 0.203997 Eh
Thermal correction to Gibbs Free Energy 0.142276 Eh
Sum of electronic and zero-point Energies -796.148900 Eh
Sum of electronic and thermal Energies -796.133388 Eh
Sum of electronic and thermal Enthalpies -796.132443 Eh
Sum of electronic and thermal Free Energies -796.194164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7455 1.8867 0.2268 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2895 -97.1544 -93.6422 -2.6013 -12.1757 8.7413

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