GENERAL INFO

Title: 000042854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2 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: -1127.47721566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5949 1.4839 1.3309 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6417 -104.2730 -110.0193 9.4717 9.4515 1.4098

JOB |

Energies

Energy Value Units
SCF Done: -1127.47717684 Eh
Zero-point correction 0.246266 Eh
Thermal correction to Energy 0.262787 Eh
Thermal correction to Enthalpy 0.263732 Eh
Thermal correction to Gibbs Free Energy 0.201031 Eh
Sum of electronic and zero-point Energies -1127.230911 Eh
Sum of electronic and thermal Energies -1127.214390 Eh
Sum of electronic and thermal Enthalpies -1127.213445 Eh
Sum of electronic and thermal Free Energies -1127.276146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4205 -1.9842 0.7469 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5367 -106.2421 -110.3500 12.5116 -5.0530 1.4817

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