GENERAL INFO

Title: 000295996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186591
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: -704.367546058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7857 -3.0074 -1.7761 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2419 -78.3616 -84.3970 -5.5842 8.1482 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -704.367539883 Eh
Zero-point correction 0.190938 Eh
Thermal correction to Energy 0.205397 Eh
Thermal correction to Enthalpy 0.206341 Eh
Thermal correction to Gibbs Free Energy 0.147983 Eh
Sum of electronic and zero-point Energies -704.176602 Eh
Sum of electronic and thermal Energies -704.162143 Eh
Sum of electronic and thermal Enthalpies -704.161198 Eh
Sum of electronic and thermal Free Energies -704.219556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 3.1230 -1.5159 3.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1908 -78.5873 -85.1489 -5.5144 -8.2895 -0.9321

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