GENERAL INFO

Title: 000233499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138688
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: -629.149354033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5899 0.5923 1.4731 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6555 -70.1549 -77.3623 -1.6166 -4.9105 1.0893

JOB |

Energies

Energy Value Units
SCF Done: -629.149366236 Eh
Zero-point correction 0.187767 Eh
Thermal correction to Energy 0.200363 Eh
Thermal correction to Enthalpy 0.201307 Eh
Thermal correction to Gibbs Free Energy 0.147182 Eh
Sum of electronic and zero-point Energies -628.961599 Eh
Sum of electronic and thermal Energies -628.949004 Eh
Sum of electronic and thermal Enthalpies -628.948059 Eh
Sum of electronic and thermal Free Energies -629.002184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 0.4203 1.5630 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9794 -70.2671 -77.8691 -1.3192 -4.1207 1.9004

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