GENERAL INFO

Title: 000255735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3
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: -892.020429074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 -8.7841 3.1925 9.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4175 -114.6595 -108.5696 -13.3955 6.0406 1.1616

JOB |

Energies

Energy Value Units
SCF Done: -892.020406713 Eh
Zero-point correction 0.244617 Eh
Thermal correction to Energy 0.262103 Eh
Thermal correction to Enthalpy 0.263047 Eh
Thermal correction to Gibbs Free Energy 0.197286 Eh
Sum of electronic and zero-point Energies -891.775790 Eh
Sum of electronic and thermal Energies -891.758304 Eh
Sum of electronic and thermal Enthalpies -891.757359 Eh
Sum of electronic and thermal Free Energies -891.823120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7156 -3.0153 2.8122 9.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1846 -111.4657 -109.8887 15.4481 -0.0582 4.7011

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