GENERAL INFO

Title: 000270418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N4O8
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: -1512.12734487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1218 -4.8611 5.9520 7.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7811 -165.2495 -177.3640 10.1266 -8.6084 4.3893

JOB |

Energies

Energy Value Units
SCF Done: -1512.12734714 Eh
Zero-point correction 0.285584 Eh
Thermal correction to Energy 0.311715 Eh
Thermal correction to Enthalpy 0.312659 Eh
Thermal correction to Gibbs Free Energy 0.223725 Eh
Sum of electronic and zero-point Energies -1511.841763 Eh
Sum of electronic and thermal Energies -1511.815632 Eh
Sum of electronic and thermal Enthalpies -1511.814688 Eh
Sum of electronic and thermal Free Energies -1511.903622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -3.2222 7.1253 7.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9211 -165.1813 -179.4571 4.8083 -9.0982 1.9764

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