GENERAL INFO

Title: 000240095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5S
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: -1430.04409269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8157 6.4258 -1.1080 7.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9320 -141.3374 -140.3621 9.2418 -3.7088 12.0119

JOB |

Energies

Energy Value Units
SCF Done: -1430.04406972 Eh
Zero-point correction 0.290398 Eh
Thermal correction to Energy 0.313156 Eh
Thermal correction to Enthalpy 0.314100 Eh
Thermal correction to Gibbs Free Energy 0.233755 Eh
Sum of electronic and zero-point Energies -1429.753672 Eh
Sum of electronic and thermal Energies -1429.730914 Eh
Sum of electronic and thermal Enthalpies -1429.729969 Eh
Sum of electronic and thermal Free Energies -1429.810315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0662 6.4830 -2.0392 7.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5225 -135.6031 -142.8686 -10.0870 2.3449 10.9441

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