GENERAL INFO

Title: 000268014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164741
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: -1238.24962482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6162 -5.1511 0.5483 6.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5569 -120.4874 -123.5013 -13.3971 7.3245 3.8356

JOB |

Energies

Energy Value Units
SCF Done: -1238.24952847 Eh
Zero-point correction 0.212646 Eh
Thermal correction to Energy 0.229557 Eh
Thermal correction to Enthalpy 0.230501 Eh
Thermal correction to Gibbs Free Energy 0.165415 Eh
Sum of electronic and zero-point Energies -1238.036883 Eh
Sum of electronic and thermal Energies -1238.019971 Eh
Sum of electronic and thermal Enthalpies -1238.019027 Eh
Sum of electronic and thermal Free Energies -1238.084113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2026 -3.3346 3.1556 6.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3407 -128.9131 -119.6547 10.7817 -2.6207 1.2854

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