GENERAL INFO

Title: 000106250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 6 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: -1727.59675320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7495 -1.5263 2.4695 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6427 -177.5594 -175.5365 12.2434 13.5302 12.8561

JOB |

Energies

Energy Value Units
SCF Done: -1727.59675324 Eh
Zero-point correction 0.302569 Eh
Thermal correction to Energy 0.327379 Eh
Thermal correction to Enthalpy 0.328324 Eh
Thermal correction to Gibbs Free Energy 0.247473 Eh
Sum of electronic and zero-point Energies -1727.294184 Eh
Sum of electronic and thermal Energies -1727.269374 Eh
Sum of electronic and thermal Enthalpies -1727.268430 Eh
Sum of electronic and thermal Free Energies -1727.349281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7032 -1.4969 2.5008 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2436 -177.4501 -176.6778 11.4119 13.1607 11.5083

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