GENERAL INFO

Title: 000268561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3S
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: -1238.29264888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 0.5040 -4.1061 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1845 -114.5174 -125.8782 1.4254 4.7372 4.4004

JOB |

Energies

Energy Value Units
SCF Done: -1238.29265398 Eh
Zero-point correction 0.213894 Eh
Thermal correction to Energy 0.230454 Eh
Thermal correction to Enthalpy 0.231398 Eh
Thermal correction to Gibbs Free Energy 0.167596 Eh
Sum of electronic and zero-point Energies -1238.078760 Eh
Sum of electronic and thermal Energies -1238.062200 Eh
Sum of electronic and thermal Enthalpies -1238.061256 Eh
Sum of electronic and thermal Free Energies -1238.125058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4475 1.9837 3.6468 4.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0770 -113.9125 -126.3204 -2.9016 -3.6570 -3.3586

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