GENERAL INFO

Title: 000242282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.332169550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5238 -1.1085 0.3186 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8929 -87.9942 -87.0363 9.2214 -3.4141 0.7960

JOB |

Energies

Energy Value Units
SCF Done: -742.332149247 Eh
Zero-point correction 0.196308 Eh
Thermal correction to Energy 0.210783 Eh
Thermal correction to Enthalpy 0.211727 Eh
Thermal correction to Gibbs Free Energy 0.153431 Eh
Sum of electronic and zero-point Energies -742.135841 Eh
Sum of electronic and thermal Energies -742.121366 Eh
Sum of electronic and thermal Enthalpies -742.120422 Eh
Sum of electronic and thermal Free Energies -742.178718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5383 -1.0793 0.0546 5.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9232 -88.5365 -86.7822 9.6929 -1.3452 0.6601

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