GENERAL INFO

Title: 000252317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3S
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: -1162.17167530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 5.0658 2.3086 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8344 -117.0078 -109.6519 0.1140 5.8610 3.8852

JOB |

Energies

Energy Value Units
SCF Done: -1162.17167258 Eh
Zero-point correction 0.202729 Eh
Thermal correction to Energy 0.217616 Eh
Thermal correction to Enthalpy 0.218560 Eh
Thermal correction to Gibbs Free Energy 0.159347 Eh
Sum of electronic and zero-point Energies -1161.968943 Eh
Sum of electronic and thermal Energies -1161.954057 Eh
Sum of electronic and thermal Enthalpies -1161.953113 Eh
Sum of electronic and thermal Free Energies -1162.012326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 -4.9965 2.4551 5.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8161 -117.9704 -109.1827 -0.1377 -5.7710 -3.7530

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