GENERAL INFO

Title: 000121396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -719.466537300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 1.8037 -3.8277 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3198 -68.5176 -81.5579 4.1431 3.2427 13.6627

JOB |

Energies

Energy Value Units
SCF Done: -719.466525072 Eh
Zero-point correction 0.172872 Eh
Thermal correction to Energy 0.187144 Eh
Thermal correction to Enthalpy 0.188089 Eh
Thermal correction to Gibbs Free Energy 0.129059 Eh
Sum of electronic and zero-point Energies -719.293653 Eh
Sum of electronic and thermal Energies -719.279381 Eh
Sum of electronic and thermal Enthalpies -719.278437 Eh
Sum of electronic and thermal Free Energies -719.337466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 1.6739 3.8746 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0547 -67.5970 -82.9545 -4.5460 2.9580 -13.0470

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