GENERAL INFO

Title: 000289065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183675
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: -892.991476439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -1.8214 -0.1199 2.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1043 -114.2222 -119.0356 -5.7468 0.7976 -11.5615

JOB |

Energies

Energy Value Units
SCF Done: -892.991488075 Eh
Zero-point correction 0.253342 Eh
Thermal correction to Energy 0.269892 Eh
Thermal correction to Enthalpy 0.270836 Eh
Thermal correction to Gibbs Free Energy 0.207965 Eh
Sum of electronic and zero-point Energies -892.738146 Eh
Sum of electronic and thermal Energies -892.721596 Eh
Sum of electronic and thermal Enthalpies -892.720652 Eh
Sum of electronic and thermal Free Energies -892.783523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 1.9714 0.1129 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3166 -115.6072 -119.3459 5.6160 -2.2433 -11.1325

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