GENERAL INFO

Title: 000110223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 O 2
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: -907.756214987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -8.0008 0.0044 8.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5990 -111.0522 -114.5910 -0.0014 5.5896 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -907.756214198 Eh
Zero-point correction 0.216667 Eh
Thermal correction to Energy 0.232702 Eh
Thermal correction to Enthalpy 0.233647 Eh
Thermal correction to Gibbs Free Energy 0.170858 Eh
Sum of electronic and zero-point Energies -907.539548 Eh
Sum of electronic and thermal Energies -907.523512 Eh
Sum of electronic and thermal Enthalpies -907.522568 Eh
Sum of electronic and thermal Free Energies -907.585356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 8.0008 -0.0032 8.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6316 -110.1627 -114.5584 -0.0015 -5.5309 -0.0002

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