GENERAL INFO

Title: 000004389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 5
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: -780.722585028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 -3.1421 1.6262 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7615 -85.7916 -94.0444 -2.4390 -2.0211 -7.0197

JOB |

Energies

Energy Value Units
SCF Done: -780.722586029 Eh
Zero-point correction 0.219280 Eh
Thermal correction to Energy 0.234609 Eh
Thermal correction to Enthalpy 0.235553 Eh
Thermal correction to Gibbs Free Energy 0.173807 Eh
Sum of electronic and zero-point Energies -780.503306 Eh
Sum of electronic and thermal Energies -780.487977 Eh
Sum of electronic and thermal Enthalpies -780.487033 Eh
Sum of electronic and thermal Free Energies -780.548779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2030 3.1572 -1.4193 4.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6374 -85.1036 -94.4478 2.2209 2.3117 -6.8086

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