GENERAL INFO

Title: 000256254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O3
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: -1004.79715116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6458 -4.1088 0.3388 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7092 -125.9793 -127.4744 30.6802 -6.0153 -3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1004.79713564 Eh
Zero-point correction 0.237854 Eh
Thermal correction to Energy 0.255398 Eh
Thermal correction to Enthalpy 0.256342 Eh
Thermal correction to Gibbs Free Energy 0.189700 Eh
Sum of electronic and zero-point Energies -1004.559281 Eh
Sum of electronic and thermal Energies -1004.541738 Eh
Sum of electronic and thermal Enthalpies -1004.540793 Eh
Sum of electronic and thermal Free Energies -1004.607436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 -4.0372 0.5460 4.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5555 -126.4304 -128.7440 -33.3408 1.1246 2.8667

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