GENERAL INFO

Title: 000097235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 4
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: -890.976048575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0172 0.3275 1.9717 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4249 -103.7661 -110.6528 20.3210 0.1084 -10.7483

JOB |

Energies

Energy Value Units
SCF Done: -890.976044760 Eh
Zero-point correction 0.237737 Eh
Thermal correction to Energy 0.253697 Eh
Thermal correction to Enthalpy 0.254641 Eh
Thermal correction to Gibbs Free Energy 0.192687 Eh
Sum of electronic and zero-point Energies -890.738308 Eh
Sum of electronic and thermal Energies -890.722348 Eh
Sum of electronic and thermal Enthalpies -890.721404 Eh
Sum of electronic and thermal Free Energies -890.783358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0935 -0.2369 1.7797 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6376 -106.6620 -109.2363 19.7595 1.9925 11.6808

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