GENERAL INFO

Title: 000298574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2S
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: -1052.42956509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1022 -6.7600 0.6829 6.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6801 -117.3318 -98.6039 -4.4027 4.0365 3.2124

JOB |

Energies

Energy Value Units
SCF Done: -1052.42959061 Eh
Zero-point correction 0.258275 Eh
Thermal correction to Energy 0.273610 Eh
Thermal correction to Enthalpy 0.274555 Eh
Thermal correction to Gibbs Free Energy 0.214586 Eh
Sum of electronic and zero-point Energies -1052.171315 Eh
Sum of electronic and thermal Energies -1052.155980 Eh
Sum of electronic and thermal Enthalpies -1052.155036 Eh
Sum of electronic and thermal Free Energies -1052.215004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4828 -6.7163 0.2703 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3598 -115.1597 -98.3493 -6.0510 3.7729 1.5000

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