GENERAL INFO

Title: 000149448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 3
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: -815.803780294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 -3.5372 1.4835 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3580 -106.4318 -82.5916 4.2943 -7.6046 7.1823

JOB |

Energies

Energy Value Units
SCF Done: -815.803799349 Eh
Zero-point correction 0.231200 Eh
Thermal correction to Energy 0.247096 Eh
Thermal correction to Enthalpy 0.248040 Eh
Thermal correction to Gibbs Free Energy 0.185582 Eh
Sum of electronic and zero-point Energies -815.572599 Eh
Sum of electronic and thermal Energies -815.556703 Eh
Sum of electronic and thermal Enthalpies -815.555759 Eh
Sum of electronic and thermal Free Energies -815.618218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6401 1.4217 -3.5206 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9068 -82.0329 -106.5259 6.9399 -2.3023 6.1573

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