GENERAL INFO

Title: 000169028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2 S 1
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: -1128.51203912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 3.0267 -6.1337 6.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0099 -110.5717 -126.4756 4.5044 -1.9424 7.7687

JOB |

Energies

Energy Value Units
SCF Done: -1128.51207773 Eh
Zero-point correction 0.266971 Eh
Thermal correction to Energy 0.285107 Eh
Thermal correction to Enthalpy 0.286051 Eh
Thermal correction to Gibbs Free Energy 0.220675 Eh
Sum of electronic and zero-point Energies -1128.245106 Eh
Sum of electronic and thermal Energies -1128.226971 Eh
Sum of electronic and thermal Enthalpies -1128.226026 Eh
Sum of electronic and thermal Free Energies -1128.291403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 3.9730 -5.5282 6.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2270 -112.8989 -122.1726 5.1822 -1.8867 8.9804

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