GENERAL INFO

Title: 000228591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.221489223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5442 1.9722 -0.0170 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0526 -89.7560 -80.1718 -19.0917 0.1527 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -704.221496313 Eh
Zero-point correction 0.189374 Eh
Thermal correction to Energy 0.203538 Eh
Thermal correction to Enthalpy 0.204482 Eh
Thermal correction to Gibbs Free Energy 0.146157 Eh
Sum of electronic and zero-point Energies -704.032122 Eh
Sum of electronic and thermal Energies -704.017958 Eh
Sum of electronic and thermal Enthalpies -704.017014 Eh
Sum of electronic and thermal Free Energies -704.075339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5231 1.9887 0.0000 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0008 -89.9222 -80.1704 19.2525 0.0060 0.0042

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