GENERAL INFO

Title: 000193371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116053
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: -872.753414395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8358 -3.3002 -0.2602 6.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5087 -103.3558 -95.5999 2.8468 2.7827 -3.0818

JOB |

Energies

Energy Value Units
SCF Done: -872.753394782 Eh
Zero-point correction 0.216719 Eh
Thermal correction to Energy 0.233641 Eh
Thermal correction to Enthalpy 0.234585 Eh
Thermal correction to Gibbs Free Energy 0.169645 Eh
Sum of electronic and zero-point Energies -872.536676 Eh
Sum of electronic and thermal Energies -872.519754 Eh
Sum of electronic and thermal Enthalpies -872.518810 Eh
Sum of electronic and thermal Free Energies -872.583750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8481 3.2396 -0.5668 6.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2935 -102.8007 -96.0569 2.5650 -2.6707 3.6781

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