GENERAL INFO

Title: 000253778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O8
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: -1475.21056284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3288 2.4613 0.1379 7.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9832 -150.7438 -174.5994 14.7597 -1.0893 5.5879

JOB |

Energies

Energy Value Units
SCF Done: -1475.21053863 Eh
Zero-point correction 0.303799 Eh
Thermal correction to Energy 0.329853 Eh
Thermal correction to Enthalpy 0.330797 Eh
Thermal correction to Gibbs Free Energy 0.242288 Eh
Sum of electronic and zero-point Energies -1474.906740 Eh
Sum of electronic and thermal Energies -1474.880686 Eh
Sum of electronic and thermal Enthalpies -1474.879742 Eh
Sum of electronic and thermal Free Energies -1474.968251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0617 3.1053 0.5229 7.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1673 -149.5004 -173.4069 11.4068 -0.5535 7.9771

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