GENERAL INFO

Title: 000170772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -872.733253301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0883 -3.8796 -0.1490 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5481 -102.9668 -101.2125 -9.3459 4.5748 6.1573

JOB |

Energies

Energy Value Units
SCF Done: -872.733260854 Eh
Zero-point correction 0.217210 Eh
Thermal correction to Energy 0.234086 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.169494 Eh
Sum of electronic and zero-point Energies -872.516051 Eh
Sum of electronic and thermal Energies -872.499175 Eh
Sum of electronic and thermal Enthalpies -872.498231 Eh
Sum of electronic and thermal Free Energies -872.563767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2998 -3.6252 0.3997 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4970 -102.8895 -100.1877 9.0994 4.5805 -6.0952

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