GENERAL INFO

Title: 000191594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -818.734936848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2668 0.7152 -0.0736 3.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1510 -87.4866 -90.4345 7.4494 -12.2744 2.7248

JOB |

Energies

Energy Value Units
SCF Done: -818.734871906 Eh
Zero-point correction 0.223910 Eh
Thermal correction to Energy 0.240118 Eh
Thermal correction to Enthalpy 0.241062 Eh
Thermal correction to Gibbs Free Energy 0.179136 Eh
Sum of electronic and zero-point Energies -818.510962 Eh
Sum of electronic and thermal Energies -818.494754 Eh
Sum of electronic and thermal Enthalpies -818.493810 Eh
Sum of electronic and thermal Free Energies -818.555735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0964 -0.1132 1.2605 3.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6374 -85.4247 -86.1814 3.2539 -11.1823 -0.5053

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