GENERAL INFO

Title: 000201377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.429714115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8403 -0.1322 5.0567 6.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5815 -88.2714 -75.3462 -4.3670 -0.4254 -2.4410

JOB |

Energies

Energy Value Units
SCF Done: -742.429688083 Eh
Zero-point correction 0.197720 Eh
Thermal correction to Energy 0.212093 Eh
Thermal correction to Enthalpy 0.213037 Eh
Thermal correction to Gibbs Free Energy 0.155100 Eh
Sum of electronic and zero-point Energies -742.231968 Eh
Sum of electronic and thermal Energies -742.217596 Eh
Sum of electronic and thermal Enthalpies -742.216651 Eh
Sum of electronic and thermal Free Energies -742.274588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9028 5.4843 1.3535 6.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9056 -77.4855 -89.7922 0.7618 2.9756 -0.2622

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