GENERAL INFO

Title: 000042641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 O 5 S 2
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: -2028.16106239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7399 8.8039 3.8017 10.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9645 -173.7214 -194.0487 -13.5835 23.4173 1.5477

JOB |

Energies

Energy Value Units
SCF Done: -2028.16101841 Eh
Zero-point correction 0.277594 Eh
Thermal correction to Energy 0.302386 Eh
Thermal correction to Enthalpy 0.303331 Eh
Thermal correction to Gibbs Free Energy 0.218758 Eh
Sum of electronic and zero-point Energies -2027.883424 Eh
Sum of electronic and thermal Energies -2027.858632 Eh
Sum of electronic and thermal Enthalpies -2027.857688 Eh
Sum of electronic and thermal Free Energies -2027.942260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9789 -2.7146 9.0962 10.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4301 -187.9747 -182.8787 -25.9772 -6.3433 -8.4889

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