GENERAL INFO

Title: 000276880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.535621616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5847 3.5024 0.1537 9.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5656 -117.5567 -94.5199 4.6548 5.9262 -0.3670

JOB |

Energies

Energy Value Units
SCF Done: -871.535561990 Eh
Zero-point correction 0.196414 Eh
Thermal correction to Energy 0.211526 Eh
Thermal correction to Enthalpy 0.212471 Eh
Thermal correction to Gibbs Free Energy 0.152889 Eh
Sum of electronic and zero-point Energies -871.339148 Eh
Sum of electronic and thermal Energies -871.324036 Eh
Sum of electronic and thermal Enthalpies -871.323091 Eh
Sum of electronic and thermal Free Energies -871.382673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6894 -3.1217 0.8577 9.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8718 -118.6185 -93.7335 2.3999 -5.3901 1.0420

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