GENERAL INFO

Title: 000270962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169473
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: -871.569602891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 -0.0769 -0.8831 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9806 -98.1730 -99.8646 -23.6319 12.1819 3.9604

JOB |

Energies

Energy Value Units
SCF Done: -871.569606975 Eh
Zero-point correction 0.195058 Eh
Thermal correction to Energy 0.211410 Eh
Thermal correction to Enthalpy 0.212354 Eh
Thermal correction to Gibbs Free Energy 0.147548 Eh
Sum of electronic and zero-point Energies -871.374549 Eh
Sum of electronic and thermal Energies -871.358197 Eh
Sum of electronic and thermal Enthalpies -871.357253 Eh
Sum of electronic and thermal Free Energies -871.422059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3886 0.2284 0.8948 1.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0245 -106.6295 -96.9832 27.1478 0.2116 -0.3316

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