GENERAL INFO

Title: 000195423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118609
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: -815.846475983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7914 1.9155 0.1147 4.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3524 -109.4247 -95.2576 0.6715 3.2334 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -815.846493154 Eh
Zero-point correction 0.234917 Eh
Thermal correction to Energy 0.249472 Eh
Thermal correction to Enthalpy 0.250416 Eh
Thermal correction to Gibbs Free Energy 0.192502 Eh
Sum of electronic and zero-point Energies -815.611576 Eh
Sum of electronic and thermal Energies -815.597021 Eh
Sum of electronic and thermal Enthalpies -815.596077 Eh
Sum of electronic and thermal Free Energies -815.653991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5926 -2.2605 -0.1880 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6073 -109.0461 -95.0276 -3.8894 -4.2963 1.0419

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