GENERAL INFO

Title: 000088538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4 O 6
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: -1361.55222687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0210 0.0062 -0.0046 0.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2090 -220.7180 -155.3428 0.0811 0.0106 -8.0299

JOB |

Energies

Energy Value Units
SCF Done: -1361.55227663 Eh
Zero-point correction 0.277197 Eh
Thermal correction to Energy 0.300221 Eh
Thermal correction to Enthalpy 0.301165 Eh
Thermal correction to Gibbs Free Energy 0.221393 Eh
Sum of electronic and zero-point Energies -1361.275080 Eh
Sum of electronic and thermal Energies -1361.252056 Eh
Sum of electronic and thermal Enthalpies -1361.251112 Eh
Sum of electronic and thermal Free Energies -1361.330884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0217 0.0052 0.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7043 -221.1955 -154.3700 0.0166 0.0305 -0.0004

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