GENERAL INFO

Title: 000233212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O4
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: -986.703618711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0702 4.1991 1.5064 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5251 -129.2195 -118.0201 20.8789 1.0382 1.3659

JOB |

Energies

Energy Value Units
SCF Done: -986.703592077 Eh
Zero-point correction 0.221377 Eh
Thermal correction to Energy 0.238327 Eh
Thermal correction to Enthalpy 0.239271 Eh
Thermal correction to Gibbs Free Energy 0.173970 Eh
Sum of electronic and zero-point Energies -986.482215 Eh
Sum of electronic and thermal Energies -986.465265 Eh
Sum of electronic and thermal Enthalpies -986.464321 Eh
Sum of electronic and thermal Free Energies -986.529622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 4.2286 1.4055 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9820 -127.4021 -118.0176 21.4039 0.4667 1.8873

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