GENERAL INFO

Title: 000215080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2
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: -892.963583638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 2.0327 -0.9659 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6775 -102.1149 -123.7198 6.0920 9.7099 -1.4261

JOB |

Energies

Energy Value Units
SCF Done: -892.963591765 Eh
Zero-point correction 0.253727 Eh
Thermal correction to Energy 0.270048 Eh
Thermal correction to Enthalpy 0.270992 Eh
Thermal correction to Gibbs Free Energy 0.207939 Eh
Sum of electronic and zero-point Energies -892.709865 Eh
Sum of electronic and thermal Energies -892.693544 Eh
Sum of electronic and thermal Enthalpies -892.692599 Eh
Sum of electronic and thermal Free Energies -892.755653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8102 2.3226 -0.3355 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0601 -111.7336 -127.4645 -8.3864 -4.8533 -7.2013

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