GENERAL INFO

Title: 000264800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4
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: -705.546898832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9207 4.8525 2.9808 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1977 -97.1380 -81.4951 6.8106 0.5319 1.1929

JOB |

Energies

Energy Value Units
SCF Done: -705.546875337 Eh
Zero-point correction 0.213746 Eh
Thermal correction to Energy 0.228627 Eh
Thermal correction to Enthalpy 0.229571 Eh
Thermal correction to Gibbs Free Energy 0.168909 Eh
Sum of electronic and zero-point Energies -705.333129 Eh
Sum of electronic and thermal Energies -705.318248 Eh
Sum of electronic and thermal Enthalpies -705.317304 Eh
Sum of electronic and thermal Free Energies -705.377966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7015 -4.3991 3.7249 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1000 -98.5944 -81.9423 6.6710 -1.5860 2.0969

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