GENERAL INFO

Title: 000225520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134560
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: -796.420560634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6792 0.5032 1.8183 5.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4395 -92.0445 -105.3826 -11.7772 4.6970 1.2593

JOB |

Energies

Energy Value Units
SCF Done: -796.420571639 Eh
Zero-point correction 0.191261 Eh
Thermal correction to Energy 0.206266 Eh
Thermal correction to Enthalpy 0.207210 Eh
Thermal correction to Gibbs Free Energy 0.146685 Eh
Sum of electronic and zero-point Energies -796.229310 Eh
Sum of electronic and thermal Energies -796.214306 Eh
Sum of electronic and thermal Enthalpies -796.213361 Eh
Sum of electronic and thermal Free Energies -796.273887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6015 1.0530 1.8238 5.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7581 -103.5557 -89.8435 -8.7599 8.3327 -4.9111

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