GENERAL INFO

Title: 000095028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -910.222262178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2316 1.7992 0.4911 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7056 -113.4310 -114.9153 -1.8028 4.9188 5.2797

JOB |

Energies

Energy Value Units
SCF Done: -910.222269950 Eh
Zero-point correction 0.263997 Eh
Thermal correction to Energy 0.281526 Eh
Thermal correction to Enthalpy 0.282470 Eh
Thermal correction to Gibbs Free Energy 0.216897 Eh
Sum of electronic and zero-point Energies -909.958273 Eh
Sum of electronic and thermal Energies -909.940744 Eh
Sum of electronic and thermal Enthalpies -909.939800 Eh
Sum of electronic and thermal Free Energies -910.005373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2739 -1.7076 -0.5352 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1015 -113.7582 -114.5458 2.3004 -4.6696 5.4396

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