GENERAL INFO

Title: 000237770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144245
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: -871.542292894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -6.0819 1.7394 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3300 -94.9490 -100.6750 -12.1175 0.5554 2.1676

JOB |

Energies

Energy Value Units
SCF Done: -871.542277302 Eh
Zero-point correction 0.193867 Eh
Thermal correction to Energy 0.209319 Eh
Thermal correction to Enthalpy 0.210264 Eh
Thermal correction to Gibbs Free Energy 0.149686 Eh
Sum of electronic and zero-point Energies -871.348411 Eh
Sum of electronic and thermal Energies -871.332958 Eh
Sum of electronic and thermal Enthalpies -871.332014 Eh
Sum of electronic and thermal Free Energies -871.392591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5030 5.7624 -2.5754 6.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1785 -95.1233 -101.2463 13.1012 -2.6383 1.3400

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