GENERAL INFO

Title: 000272399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4S2
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: -1766.60928750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4610 -1.2513 3.9941 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8978 -140.8767 -152.1709 -11.0270 -10.8178 3.3216

JOB |

Energies

Energy Value Units
SCF Done: -1766.60928789 Eh
Zero-point correction 0.234349 Eh
Thermal correction to Energy 0.255243 Eh
Thermal correction to Enthalpy 0.256187 Eh
Thermal correction to Gibbs Free Energy 0.181459 Eh
Sum of electronic and zero-point Energies -1766.374939 Eh
Sum of electronic and thermal Energies -1766.354045 Eh
Sum of electronic and thermal Enthalpies -1766.353100 Eh
Sum of electronic and thermal Free Energies -1766.427829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5179 1.1596 -3.8995 9.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8899 -140.7524 -152.3148 11.9573 9.0060 2.9145

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