GENERAL INFO

Title: 000252892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O2
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: -891.755004927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5361 -8.6711 2.3468 11.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6083 -127.0029 -111.5836 -12.1869 -8.7252 6.9702

JOB |

Energies

Energy Value Units
SCF Done: -891.755010452 Eh
Zero-point correction 0.229901 Eh
Thermal correction to Energy 0.245860 Eh
Thermal correction to Enthalpy 0.246804 Eh
Thermal correction to Gibbs Free Energy 0.185748 Eh
Sum of electronic and zero-point Energies -891.525109 Eh
Sum of electronic and thermal Energies -891.509151 Eh
Sum of electronic and thermal Enthalpies -891.508207 Eh
Sum of electronic and thermal Free Energies -891.569262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1212 8.8386 2.9414 11.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2402 -126.3261 -114.5223 -10.6120 5.9670 -8.2769

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