GENERAL INFO

Title: 000288922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O3
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: -967.944094396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1326 4.3943 3.6898 6.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9705 -125.7957 -113.3550 -11.9219 -10.7135 2.0242

JOB |

Energies

Energy Value Units
SCF Done: -967.944080792 Eh
Zero-point correction 0.252981 Eh
Thermal correction to Energy 0.271186 Eh
Thermal correction to Enthalpy 0.272130 Eh
Thermal correction to Gibbs Free Energy 0.203821 Eh
Sum of electronic and zero-point Energies -967.691100 Eh
Sum of electronic and thermal Energies -967.672895 Eh
Sum of electronic and thermal Enthalpies -967.671950 Eh
Sum of electronic and thermal Free Energies -967.740260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6082 4.7927 -3.6009 6.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3406 -123.5362 -114.7404 6.1495 -13.3150 -2.9873

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