GENERAL INFO

Title: 000112168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -966.149888601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5423 -1.7700 -2.9498 3.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5136 -90.4729 -120.6555 -9.2619 -6.9704 -12.0815

JOB |

Energies

Energy Value Units
SCF Done: -966.149936553 Eh
Zero-point correction 0.237836 Eh
Thermal correction to Energy 0.258567 Eh
Thermal correction to Enthalpy 0.259511 Eh
Thermal correction to Gibbs Free Energy 0.182675 Eh
Sum of electronic and zero-point Energies -965.912100 Eh
Sum of electronic and thermal Energies -965.891370 Eh
Sum of electronic and thermal Enthalpies -965.890425 Eh
Sum of electronic and thermal Free Energies -965.967261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 1.7624 -2.9456 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9671 -92.8970 -119.7010 -13.8688 4.8591 12.5522

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