GENERAL INFO

Title: 000279435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4O
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: -870.718461611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -0.5333 -0.0552 1.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4767 -109.5676 -117.0191 20.3877 1.2266 0.3570

JOB |

Energies

Energy Value Units
SCF Done: -870.718453303 Eh
Zero-point correction 0.220180 Eh
Thermal correction to Energy 0.234939 Eh
Thermal correction to Enthalpy 0.235883 Eh
Thermal correction to Gibbs Free Energy 0.178238 Eh
Sum of electronic and zero-point Energies -870.498273 Eh
Sum of electronic and thermal Energies -870.483514 Eh
Sum of electronic and thermal Enthalpies -870.482570 Eh
Sum of electronic and thermal Free Energies -870.540216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1154 0.5282 0.0116 1.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8499 -109.3373 -117.0370 -20.4392 0.0238 0.0161

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