GENERAL INFO

Title: 000283811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3S
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: -1202.41494680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4702 -0.2610 -0.2638 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5730 -99.1778 -123.1475 2.6919 3.0608 -5.4059

JOB |

Energies

Energy Value Units
SCF Done: -1202.41500203 Eh
Zero-point correction 0.248563 Eh
Thermal correction to Energy 0.267128 Eh
Thermal correction to Enthalpy 0.268072 Eh
Thermal correction to Gibbs Free Energy 0.199621 Eh
Sum of electronic and zero-point Energies -1202.166439 Eh
Sum of electronic and thermal Energies -1202.147874 Eh
Sum of electronic and thermal Enthalpies -1202.146930 Eh
Sum of electronic and thermal Free Energies -1202.215381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3544 -1.0638 -0.1594 4.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8247 -100.5760 -124.6855 -5.3966 -1.2947 -2.9412

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