GENERAL INFO

Title: 000275151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2S
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: -1205.96852430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7026 -0.5178 -0.0295 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2031 -113.4682 -128.9649 0.3010 -5.3131 -3.4111

JOB |

Energies

Energy Value Units
SCF Done: -1205.96844813 Eh
Zero-point correction 0.302222 Eh
Thermal correction to Energy 0.322041 Eh
Thermal correction to Enthalpy 0.322985 Eh
Thermal correction to Gibbs Free Energy 0.251553 Eh
Sum of electronic and zero-point Energies -1205.666226 Eh
Sum of electronic and thermal Energies -1205.646407 Eh
Sum of electronic and thermal Enthalpies -1205.645463 Eh
Sum of electronic and thermal Free Energies -1205.716895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7253 -0.4839 0.0529 0.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9119 -115.8403 -127.1552 -0.8833 -4.7763 -6.3397

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