GENERAL INFO

Title: 000206121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.395326671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0814 -4.7423 -0.8437 4.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4671 -84.1849 -88.3536 4.3996 2.4115 5.5167

JOB |

Energies

Energy Value Units
SCF Done: -742.395315641 Eh
Zero-point correction 0.199309 Eh
Thermal correction to Energy 0.212780 Eh
Thermal correction to Enthalpy 0.213724 Eh
Thermal correction to Gibbs Free Energy 0.158079 Eh
Sum of electronic and zero-point Energies -742.196007 Eh
Sum of electronic and thermal Energies -742.182536 Eh
Sum of electronic and thermal Enthalpies -742.181592 Eh
Sum of electronic and thermal Free Energies -742.237237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0722 -4.7794 -0.6148 4.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2794 -84.1321 -88.7559 4.0513 1.8602 5.3700

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