GENERAL INFO

Title: 000074464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -892.039564411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5452 0.2514 -0.4449 10.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5194 -113.3294 -112.9202 1.9136 1.4046 0.3035

JOB |

Energies

Energy Value Units
SCF Done: -892.039562194 Eh
Zero-point correction 0.245935 Eh
Thermal correction to Energy 0.263114 Eh
Thermal correction to Enthalpy 0.264058 Eh
Thermal correction to Gibbs Free Energy 0.199801 Eh
Sum of electronic and zero-point Energies -891.793628 Eh
Sum of electronic and thermal Energies -891.776448 Eh
Sum of electronic and thermal Enthalpies -891.775504 Eh
Sum of electronic and thermal Free Energies -891.839761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5545 -0.2574 0.0056 10.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0655 -112.5205 -113.5402 2.4448 -0.0259 -0.0663

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