GENERAL INFO

Title: 000299499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O4
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: -1061.42641262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1774 1.4513 0.0854 10.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0553 -142.2080 -127.4557 -5.0158 -0.6987 -0.9042

JOB |

Energies

Energy Value Units
SCF Done: -1061.42644089 Eh
Zero-point correction 0.286507 Eh
Thermal correction to Energy 0.307992 Eh
Thermal correction to Enthalpy 0.308936 Eh
Thermal correction to Gibbs Free Energy 0.233335 Eh
Sum of electronic and zero-point Energies -1061.139934 Eh
Sum of electronic and thermal Energies -1061.118449 Eh
Sum of electronic and thermal Enthalpies -1061.117505 Eh
Sum of electronic and thermal Free Energies -1061.193106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1084 -1.8750 0.0004 10.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7067 -142.6421 -127.4014 5.0933 0.1248 0.0094

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