GENERAL INFO

Title: 000112950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1202.59815450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4369 0.3210 0.6613 2.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6418 -119.8000 -107.6242 15.4430 2.7587 -0.6950

JOB |

Energies

Energy Value Units
SCF Done: -1202.59814277 Eh
Zero-point correction 0.251578 Eh
Thermal correction to Energy 0.269546 Eh
Thermal correction to Enthalpy 0.270490 Eh
Thermal correction to Gibbs Free Energy 0.201749 Eh
Sum of electronic and zero-point Energies -1202.346564 Eh
Sum of electronic and thermal Energies -1202.328596 Eh
Sum of electronic and thermal Enthalpies -1202.327652 Eh
Sum of electronic and thermal Free Energies -1202.396394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4494 0.2614 -0.6429 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3840 -111.3306 -116.0195 -7.2001 -13.3325 -5.8171

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