GENERAL INFO

Title: 000084219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 5 S 1
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: -1652.46156620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1334 -0.0666 -2.6415 2.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5272 -154.3004 -180.1740 0.8886 -10.4562 5.1514

JOB |

Energies

Energy Value Units
SCF Done: -1652.46153363 Eh
Zero-point correction 0.299359 Eh
Thermal correction to Energy 0.323148 Eh
Thermal correction to Enthalpy 0.324092 Eh
Thermal correction to Gibbs Free Energy 0.243715 Eh
Sum of electronic and zero-point Energies -1652.162175 Eh
Sum of electronic and thermal Energies -1652.138386 Eh
Sum of electronic and thermal Enthalpies -1652.137441 Eh
Sum of electronic and thermal Free Energies -1652.217819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1100 0.3775 -2.6166 2.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8302 -153.4882 -180.2414 0.2222 10.6381 -1.6131

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