GENERAL INFO

Title: 000268657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4S
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: -1317.00730164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1725 2.3271 -0.2774 2.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7878 -126.8081 -127.0821 -4.3104 -0.8007 -0.6206

JOB |

Energies

Energy Value Units
SCF Done: -1317.00728602 Eh
Zero-point correction 0.282509 Eh
Thermal correction to Energy 0.303574 Eh
Thermal correction to Enthalpy 0.304519 Eh
Thermal correction to Gibbs Free Energy 0.228535 Eh
Sum of electronic and zero-point Energies -1316.724777 Eh
Sum of electronic and thermal Energies -1316.703712 Eh
Sum of electronic and thermal Enthalpies -1316.702767 Eh
Sum of electronic and thermal Free Energies -1316.778751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 1.6669 -1.3184 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7618 -126.6207 -128.2846 -0.0172 3.0535 0.5164

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