GENERAL INFO

Title: 000156617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 4 O 3
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: -1020.87111701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0758 -0.8858 -0.0985 8.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5856 -126.8986 -128.7017 -3.5335 -0.3886 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1020.87113552 Eh
Zero-point correction 0.225715 Eh
Thermal correction to Energy 0.243299 Eh
Thermal correction to Enthalpy 0.244243 Eh
Thermal correction to Gibbs Free Energy 0.177785 Eh
Sum of electronic and zero-point Energies -1020.645421 Eh
Sum of electronic and thermal Energies -1020.627837 Eh
Sum of electronic and thermal Enthalpies -1020.626893 Eh
Sum of electronic and thermal Free Energies -1020.693350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0701 -0.9413 -0.0047 8.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3624 -126.9705 -128.6945 -3.6087 -0.0457 -0.0797

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