GENERAL INFO

Title: 000180135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 4 O 4
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: -1250.64538276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3656 -1.2269 -2.4821 9.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0952 -155.1638 -146.2378 2.4111 3.4371 8.8978

JOB |

Energies

Energy Value Units
SCF Done: -1250.64536286 Eh
Zero-point correction 0.297541 Eh
Thermal correction to Energy 0.320225 Eh
Thermal correction to Enthalpy 0.321169 Eh
Thermal correction to Gibbs Free Energy 0.240897 Eh
Sum of electronic and zero-point Energies -1250.347822 Eh
Sum of electronic and thermal Energies -1250.325138 Eh
Sum of electronic and thermal Enthalpies -1250.324194 Eh
Sum of electronic and thermal Free Energies -1250.404466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2920 -3.0037 0.0574 9.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0773 -140.2957 -160.6687 -3.2133 0.6045 -0.0545

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