GENERAL INFO

Title: 000227322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2S
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: -1128.50383451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2508 -6.4642 -0.8536 6.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6234 -129.5175 -107.8336 -13.4257 -0.7917 -2.7279

JOB |

Energies

Energy Value Units
SCF Done: -1128.50380271 Eh
Zero-point correction 0.268031 Eh
Thermal correction to Energy 0.285725 Eh
Thermal correction to Enthalpy 0.286669 Eh
Thermal correction to Gibbs Free Energy 0.220700 Eh
Sum of electronic and zero-point Energies -1128.235772 Eh
Sum of electronic and thermal Energies -1128.218078 Eh
Sum of electronic and thermal Enthalpies -1128.217133 Eh
Sum of electronic and thermal Free Energies -1128.283103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4752 6.3852 0.8273 6.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7120 -127.4098 -107.7749 14.5278 0.7485 -2.4174

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