GENERAL INFO

Title: 000233925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O5
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: -833.380065665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8952 3.8678 -0.9973 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4369 -94.1587 -89.7151 -8.4131 3.1867 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -833.379999030 Eh
Zero-point correction 0.187851 Eh
Thermal correction to Energy 0.203078 Eh
Thermal correction to Enthalpy 0.204023 Eh
Thermal correction to Gibbs Free Energy 0.142948 Eh
Sum of electronic and zero-point Energies -833.192149 Eh
Sum of electronic and thermal Energies -833.176921 Eh
Sum of electronic and thermal Enthalpies -833.175976 Eh
Sum of electronic and thermal Free Energies -833.237051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 4.1385 0.4780 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9384 -93.7970 -89.6275 7.0786 1.5111 0.6217

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