GENERAL INFO

Title: 000293836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185516
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: -871.674931117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 -4.2049 -0.0040 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7899 -97.9567 -99.8453 2.2306 0.0130 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -871.674931144 Eh
Zero-point correction 0.196687 Eh
Thermal correction to Energy 0.212912 Eh
Thermal correction to Enthalpy 0.213857 Eh
Thermal correction to Gibbs Free Energy 0.150875 Eh
Sum of electronic and zero-point Energies -871.478245 Eh
Sum of electronic and thermal Energies -871.462019 Eh
Sum of electronic and thermal Enthalpies -871.461075 Eh
Sum of electronic and thermal Free Energies -871.524056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 -4.2031 0.0040 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9407 -98.2626 -99.8453 -2.5291 0.0131 -0.0185

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