GENERAL INFO

Title: 000223880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
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: -870.931014138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1625 -1.3696 0.0763 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5856 -104.3798 -116.4944 -4.2701 -0.1839 -0.6712

JOB |

Energies

Energy Value Units
SCF Done: -870.931010850 Eh
Zero-point correction 0.235058 Eh
Thermal correction to Energy 0.251551 Eh
Thermal correction to Enthalpy 0.252495 Eh
Thermal correction to Gibbs Free Energy 0.187586 Eh
Sum of electronic and zero-point Energies -870.695953 Eh
Sum of electronic and thermal Energies -870.679460 Eh
Sum of electronic and thermal Enthalpies -870.678516 Eh
Sum of electronic and thermal Free Energies -870.743425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1627 -1.3712 -0.0292 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6570 -104.3935 -116.5171 -4.1993 -0.2468 -0.1986

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