GENERAL INFO

Title: 000270874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O2S
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: -1048.97799530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 0.1794 -0.0540 0.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2871 -95.2988 -96.2070 6.4871 -1.2319 -0.1645

JOB |

Energies

Energy Value Units
SCF Done: -1048.97796879 Eh
Zero-point correction 0.192267 Eh
Thermal correction to Energy 0.205335 Eh
Thermal correction to Enthalpy 0.206279 Eh
Thermal correction to Gibbs Free Energy 0.150741 Eh
Sum of electronic and zero-point Energies -1048.785702 Eh
Sum of electronic and thermal Energies -1048.772634 Eh
Sum of electronic and thermal Enthalpies -1048.771690 Eh
Sum of electronic and thermal Free Energies -1048.827228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1794 0.1948 0.0265 0.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6289 -95.8480 -96.2479 -6.0883 -0.0825 -0.0926

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