GENERAL INFO

Title: 000101009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 3 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: -1238.16049991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7964 0.8693 1.2284 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3632 -104.4116 -130.5987 0.5959 -8.4854 -4.5727

JOB |

Energies

Energy Value Units
SCF Done: -1238.16048877 Eh
Zero-point correction 0.213934 Eh
Thermal correction to Energy 0.229763 Eh
Thermal correction to Enthalpy 0.230707 Eh
Thermal correction to Gibbs Free Energy 0.171024 Eh
Sum of electronic and zero-point Energies -1237.946554 Eh
Sum of electronic and thermal Energies -1237.930726 Eh
Sum of electronic and thermal Enthalpies -1237.929782 Eh
Sum of electronic and thermal Free Energies -1237.989465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7954 0.7109 1.3306 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9709 -104.2703 -131.0922 1.6216 -8.1619 -3.8520

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