GENERAL INFO

Title: 000122671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91815
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: -966.141969197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2840 -2.3633 4.1034 9.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9987 -89.8490 -107.3232 -5.1326 -18.9561 -0.4942

JOB |

Energies

Energy Value Units
SCF Done: -966.142021725 Eh
Zero-point correction 0.242717 Eh
Thermal correction to Energy 0.259896 Eh
Thermal correction to Enthalpy 0.260840 Eh
Thermal correction to Gibbs Free Energy 0.196951 Eh
Sum of electronic and zero-point Energies -965.899305 Eh
Sum of electronic and thermal Energies -965.882125 Eh
Sum of electronic and thermal Enthalpies -965.881181 Eh
Sum of electronic and thermal Free Energies -965.945071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1383 2.9015 4.0487 9.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0878 -90.6272 -107.7146 -9.2651 18.3723 1.4152

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