GENERAL INFO

Title: 000053668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2
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: -739.491007294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9814 2.3833 0.8059 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3319 -96.2711 -94.9310 3.0920 -1.7678 0.7105

JOB |

Energies

Energy Value Units
SCF Done: -739.490983178 Eh
Zero-point correction 0.204035 Eh
Thermal correction to Energy 0.218432 Eh
Thermal correction to Enthalpy 0.219376 Eh
Thermal correction to Gibbs Free Energy 0.158598 Eh
Sum of electronic and zero-point Energies -739.286948 Eh
Sum of electronic and thermal Energies -739.272551 Eh
Sum of electronic and thermal Enthalpies -739.271607 Eh
Sum of electronic and thermal Free Energies -739.332386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9752 -2.4348 -0.6433 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8975 -96.4786 -95.0526 -3.5196 1.7397 0.7406

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