GENERAL INFO

Title: 000283803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178027
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: -1316.84427424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9295 -0.4345 -2.2733 6.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5852 -115.9273 -128.0597 11.3656 -1.4098 1.6033

JOB |

Energies

Energy Value Units
SCF Done: -1316.84428305 Eh
Zero-point correction 0.283252 Eh
Thermal correction to Energy 0.302318 Eh
Thermal correction to Enthalpy 0.303262 Eh
Thermal correction to Gibbs Free Energy 0.235292 Eh
Sum of electronic and zero-point Energies -1316.561031 Eh
Sum of electronic and thermal Energies -1316.541966 Eh
Sum of electronic and thermal Enthalpies -1316.541021 Eh
Sum of electronic and thermal Free Energies -1316.608991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5616 -1.8444 -2.4851 6.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2104 -112.8129 -127.9127 2.2644 -1.4503 1.6147

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