GENERAL INFO

Title: 000097531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 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: -1061.79567555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2083 2.9993 1.5272 8.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1534 -129.0936 -126.2570 -9.8718 5.9753 -2.0912

JOB |

Energies

Energy Value Units
SCF Done: -1061.79564971 Eh
Zero-point correction 0.224323 Eh
Thermal correction to Energy 0.242443 Eh
Thermal correction to Enthalpy 0.243387 Eh
Thermal correction to Gibbs Free Energy 0.174834 Eh
Sum of electronic and zero-point Energies -1061.571327 Eh
Sum of electronic and thermal Energies -1061.553207 Eh
Sum of electronic and thermal Enthalpies -1061.552263 Eh
Sum of electronic and thermal Free Energies -1061.620816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1141 3.0043 1.9579 8.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5232 -129.0503 -126.9097 -9.9255 4.5456 -2.6061

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