GENERAL INFO

Title: 000043364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 1 S 2
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: -1374.20477635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 -2.8068 1.9195 3.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3661 -113.0372 -111.9965 2.6199 -1.5210 5.3558

JOB |

Energies

Energy Value Units
SCF Done: -1374.20476424 Eh
Zero-point correction 0.237329 Eh
Thermal correction to Energy 0.251751 Eh
Thermal correction to Enthalpy 0.252695 Eh
Thermal correction to Gibbs Free Energy 0.194086 Eh
Sum of electronic and zero-point Energies -1373.967435 Eh
Sum of electronic and thermal Energies -1373.953013 Eh
Sum of electronic and thermal Enthalpies -1373.952069 Eh
Sum of electronic and thermal Free Energies -1374.010678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2275 2.8424 -1.8619 3.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6533 -113.2405 -111.6165 -4.3038 2.4494 5.2035

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