GENERAL INFO

Title: 000158403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 1 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: -1090.39810415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 3.1419 -0.0587 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5052 -112.1779 -117.8707 8.3724 0.0976 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1090.39807705 Eh
Zero-point correction 0.250865 Eh
Thermal correction to Energy 0.266566 Eh
Thermal correction to Enthalpy 0.267510 Eh
Thermal correction to Gibbs Free Energy 0.206897 Eh
Sum of electronic and zero-point Energies -1090.147212 Eh
Sum of electronic and thermal Energies -1090.131511 Eh
Sum of electronic and thermal Enthalpies -1090.130567 Eh
Sum of electronic and thermal Free Energies -1090.191180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6474 -3.0653 -0.0070 3.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7456 -112.1867 -117.8694 9.9250 0.0855 0.1295

Report data Creative Commons License
This HTML file Creative Commons License