GENERAL INFO

Title: 000223279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.640402400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8008 -5.1939 -0.1806 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0569 -89.3009 -88.1128 1.1608 0.0622 -0.1281

JOB |

Energies

Energy Value Units
SCF Done: -743.640402618 Eh
Zero-point correction 0.218743 Eh
Thermal correction to Energy 0.234985 Eh
Thermal correction to Enthalpy 0.235929 Eh
Thermal correction to Gibbs Free Energy 0.174193 Eh
Sum of electronic and zero-point Energies -743.421660 Eh
Sum of electronic and thermal Energies -743.405417 Eh
Sum of electronic and thermal Enthalpies -743.404473 Eh
Sum of electronic and thermal Free Energies -743.466210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8873 5.1660 -0.0046 5.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3549 -89.4429 -88.1054 1.7648 -0.0224 -0.0061

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