GENERAL INFO

Title: 000277962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177307
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: -1128.51894697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9714 -0.0234 5.1082 5.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5757 -108.6262 -126.6901 -0.0180 3.8462 0.0564

JOB |

Energies

Energy Value Units
SCF Done: -1128.51894826 Eh
Zero-point correction 0.266219 Eh
Thermal correction to Energy 0.283199 Eh
Thermal correction to Enthalpy 0.284143 Eh
Thermal correction to Gibbs Free Energy 0.217987 Eh
Sum of electronic and zero-point Energies -1128.252730 Eh
Sum of electronic and thermal Energies -1128.235750 Eh
Sum of electronic and thermal Enthalpies -1128.234805 Eh
Sum of electronic and thermal Free Energies -1128.300961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 -0.0280 -5.0993 5.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6518 -108.6264 -126.0649 0.0155 3.6021 -0.0665

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