GENERAL INFO

Title: 000202490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1124.08499133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6050 -0.9027 1.5291 6.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1783 -103.5473 -97.0055 3.1264 -2.8796 -8.3934

JOB |

Energies

Energy Value Units
SCF Done: -1124.08500773 Eh
Zero-point correction 0.193771 Eh
Thermal correction to Energy 0.209614 Eh
Thermal correction to Enthalpy 0.210559 Eh
Thermal correction to Gibbs Free Energy 0.148318 Eh
Sum of electronic and zero-point Energies -1123.891237 Eh
Sum of electronic and thermal Energies -1123.875393 Eh
Sum of electronic and thermal Enthalpies -1123.874449 Eh
Sum of electronic and thermal Free Energies -1123.936690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3719 2.4841 0.0843 6.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0373 -92.3363 -109.2600 0.0811 0.3904 0.1409

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