GENERAL INFO

Title: 000090891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 4 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: -1823.19223415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5074 3.2550 0.3372 11.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0640 -151.1124 -150.5429 0.8163 3.6723 -1.5169

JOB |

Energies

Energy Value Units
SCF Done: -1823.19224816 Eh
Zero-point correction 0.274274 Eh
Thermal correction to Energy 0.296785 Eh
Thermal correction to Enthalpy 0.297729 Eh
Thermal correction to Gibbs Free Energy 0.219193 Eh
Sum of electronic and zero-point Energies -1822.917974 Eh
Sum of electronic and thermal Energies -1822.895464 Eh
Sum of electronic and thermal Enthalpies -1822.894519 Eh
Sum of electronic and thermal Free Energies -1822.973055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6343 2.7429 0.5035 11.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1816 -150.3837 -150.6913 -2.4875 3.8354 -1.3592

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