GENERAL INFO

Title: 000039374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1204.79771362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4153 -2.0099 -0.4875 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3649 -121.0866 -123.0931 -3.2214 -6.6372 -1.6184

JOB |

Energies

Energy Value Units
SCF Done: -1204.79774713 Eh
Zero-point correction 0.283852 Eh
Thermal correction to Energy 0.301627 Eh
Thermal correction to Enthalpy 0.302571 Eh
Thermal correction to Gibbs Free Energy 0.234618 Eh
Sum of electronic and zero-point Energies -1204.513896 Eh
Sum of electronic and thermal Energies -1204.496120 Eh
Sum of electronic and thermal Enthalpies -1204.495176 Eh
Sum of electronic and thermal Free Energies -1204.563129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1495 2.2008 -0.3486 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2964 -121.7038 -123.0425 -3.4696 6.0851 2.5686

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