GENERAL INFO

Title: 000038853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -743.596129862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 -2.5279 2.2728 3.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3187 -88.7936 -89.2151 -7.3344 1.8975 2.2996

JOB |

Energies

Energy Value Units
SCF Done: -743.596100804 Eh
Zero-point correction 0.218699 Eh
Thermal correction to Energy 0.234108 Eh
Thermal correction to Enthalpy 0.235052 Eh
Thermal correction to Gibbs Free Energy 0.175495 Eh
Sum of electronic and zero-point Energies -743.377401 Eh
Sum of electronic and thermal Energies -743.361993 Eh
Sum of electronic and thermal Enthalpies -743.361049 Eh
Sum of electronic and thermal Free Energies -743.420606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0976 -2.4883 2.3717 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8996 -88.0764 -89.6433 -8.1960 2.3675 2.3763

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