GENERAL INFO

Title: 000251520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O5
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: -758.714873402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1004 -2.6163 1.8095 4.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4323 -83.4825 -82.0601 -4.9894 -1.0792 -0.9237

JOB |

Energies

Energy Value Units
SCF Done: -758.714892608 Eh
Zero-point correction 0.201311 Eh
Thermal correction to Energy 0.216864 Eh
Thermal correction to Enthalpy 0.217808 Eh
Thermal correction to Gibbs Free Energy 0.154455 Eh
Sum of electronic and zero-point Energies -758.513581 Eh
Sum of electronic and thermal Energies -758.498029 Eh
Sum of electronic and thermal Enthalpies -758.497084 Eh
Sum of electronic and thermal Free Energies -758.560437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2342 2.0828 -2.2212 4.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8804 -83.2379 -81.9900 5.4708 -0.1574 -0.6108

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