GENERAL INFO

Title: 000078885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1099.53466512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 1.3182 0.0227 1.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2181 -144.3068 -142.2548 -0.0812 1.5953 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -1099.53466608 Eh
Zero-point correction 0.280529 Eh
Thermal correction to Energy 0.301888 Eh
Thermal correction to Enthalpy 0.302832 Eh
Thermal correction to Gibbs Free Energy 0.228320 Eh
Sum of electronic and zero-point Energies -1099.254137 Eh
Sum of electronic and thermal Energies -1099.232778 Eh
Sum of electronic and thermal Enthalpies -1099.231834 Eh
Sum of electronic and thermal Free Energies -1099.306346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -1.3182 -0.0202 1.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2862 -144.2487 -142.1862 0.0703 -0.6053 -0.1624

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