GENERAL INFO

Title: 000081732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52800
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: -966.118142952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2621 -1.9929 1.1792 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1614 -109.3479 -106.1191 7.6513 3.5067 -6.2594

JOB |

Energies

Energy Value Units
SCF Done: -966.118122781 Eh
Zero-point correction 0.240231 Eh
Thermal correction to Energy 0.258673 Eh
Thermal correction to Enthalpy 0.259618 Eh
Thermal correction to Gibbs Free Energy 0.190201 Eh
Sum of electronic and zero-point Energies -965.877892 Eh
Sum of electronic and thermal Energies -965.859449 Eh
Sum of electronic and thermal Enthalpies -965.858505 Eh
Sum of electronic and thermal Free Energies -965.927922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2678 2.2648 0.3691 8.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2007 -103.9611 -111.1586 5.5154 -6.3936 5.3904

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