GENERAL INFO

Title: 000299238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18OS
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: -1130.80895043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0372 -4.3003 1.1029 5.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2099 -124.9776 -111.5190 -11.0776 7.5027 1.2257

JOB |

Energies

Energy Value Units
SCF Done: -1130.80896744 Eh
Zero-point correction 0.298873 Eh
Thermal correction to Energy 0.317113 Eh
Thermal correction to Enthalpy 0.318057 Eh
Thermal correction to Gibbs Free Energy 0.251120 Eh
Sum of electronic and zero-point Energies -1130.510094 Eh
Sum of electronic and thermal Energies -1130.491854 Eh
Sum of electronic and thermal Enthalpies -1130.490910 Eh
Sum of electronic and thermal Free Energies -1130.557847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0384 4.4372 0.1014 5.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4710 -123.5082 -113.5415 12.8491 -3.8497 -1.7788

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