GENERAL INFO

Title: 000244354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.225017782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8038 -0.6614 -2.4127 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9875 -86.7699 -75.5173 4.1883 2.0615 3.6616

JOB |

Energies

Energy Value Units
SCF Done: -629.225018888 Eh
Zero-point correction 0.191298 Eh
Thermal correction to Energy 0.201920 Eh
Thermal correction to Enthalpy 0.202865 Eh
Thermal correction to Gibbs Free Energy 0.155175 Eh
Sum of electronic and zero-point Energies -629.033721 Eh
Sum of electronic and thermal Energies -629.023099 Eh
Sum of electronic and thermal Enthalpies -629.022154 Eh
Sum of electronic and thermal Free Energies -629.069844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 -0.7323 -2.3598 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3191 -86.5264 -75.6711 4.4125 1.8201 3.8595

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