GENERAL INFO

Title: 000001938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/525
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: -966.152339184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1042 0.2727 1.9570 12.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3366 -94.5237 -113.2541 -7.6350 0.4588 -1.0147

JOB |

Energies

Energy Value Units
SCF Done: -966.152347005 Eh
Zero-point correction 0.243755 Eh
Thermal correction to Energy 0.260649 Eh
Thermal correction to Enthalpy 0.261593 Eh
Thermal correction to Gibbs Free Energy 0.198774 Eh
Sum of electronic and zero-point Energies -965.908592 Eh
Sum of electronic and thermal Energies -965.891698 Eh
Sum of electronic and thermal Enthalpies -965.890754 Eh
Sum of electronic and thermal Free Energies -965.953573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1525 -0.5830 -1.5500 12.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4235 -94.5547 -112.9175 7.0327 -0.3582 -2.5738

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