GENERAL INFO

Title: 000134775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -1115.00801563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7564 -5.0769 -2.5084 6.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1189 -142.5894 -125.4206 -10.7480 4.6462 1.5512

JOB |

Energies

Energy Value Units
SCF Done: -1115.00801658 Eh
Zero-point correction 0.213075 Eh
Thermal correction to Energy 0.231140 Eh
Thermal correction to Enthalpy 0.232084 Eh
Thermal correction to Gibbs Free Energy 0.165412 Eh
Sum of electronic and zero-point Energies -1114.794942 Eh
Sum of electronic and thermal Energies -1114.776877 Eh
Sum of electronic and thermal Enthalpies -1114.775933 Eh
Sum of electronic and thermal Free Energies -1114.842605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 5.1314 -2.6078 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6956 -141.4021 -125.5814 -11.8881 -4.4638 -1.0923

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