GENERAL INFO

Title: 000028702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 1
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: -741.713982479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3097 -5.8994 -0.5054 6.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3331 -99.0707 -101.2494 1.5570 -1.2550 1.5308

JOB |

Energies

Energy Value Units
SCF Done: -741.713964707 Eh
Zero-point correction 0.235923 Eh
Thermal correction to Energy 0.251227 Eh
Thermal correction to Enthalpy 0.252171 Eh
Thermal correction to Gibbs Free Energy 0.192272 Eh
Sum of electronic and zero-point Energies -741.478041 Eh
Sum of electronic and thermal Energies -741.462738 Eh
Sum of electronic and thermal Enthalpies -741.461794 Eh
Sum of electronic and thermal Free Energies -741.521692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2280 5.9578 -0.3119 6.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5792 -99.9840 -101.3226 1.4003 1.6776 -1.5866

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