GENERAL INFO

Title: 000021741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3 O 5
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: -1155.17939597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 -1.6420 1.6778 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1892 -117.4071 -134.0287 12.5882 20.5633 -3.6592

JOB |

Energies

Energy Value Units
SCF Done: -1155.17940111 Eh
Zero-point correction 0.246773 Eh
Thermal correction to Energy 0.266449 Eh
Thermal correction to Enthalpy 0.267393 Eh
Thermal correction to Gibbs Free Energy 0.197147 Eh
Sum of electronic and zero-point Energies -1154.932628 Eh
Sum of electronic and thermal Energies -1154.912953 Eh
Sum of electronic and thermal Enthalpies -1154.912008 Eh
Sum of electronic and thermal Free Energies -1154.982254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 -1.6125 1.7130 2.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5109 -118.2603 -133.9226 14.0200 20.4045 -4.3960

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