GENERAL INFO

Title: 000071218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -967.212672306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 1.2764 0.1433 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7073 -105.8312 -122.2358 8.2646 3.9088 2.7176

JOB |

Energies

Energy Value Units
SCF Done: -967.212664194 Eh
Zero-point correction 0.261462 Eh
Thermal correction to Energy 0.280226 Eh
Thermal correction to Enthalpy 0.281170 Eh
Thermal correction to Gibbs Free Energy 0.211917 Eh
Sum of electronic and zero-point Energies -966.951202 Eh
Sum of electronic and thermal Energies -966.932438 Eh
Sum of electronic and thermal Enthalpies -966.931494 Eh
Sum of electronic and thermal Free Energies -967.000747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 -1.3695 0.0948 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3915 -106.5899 -121.7975 7.5469 -5.0940 -3.2728

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