GENERAL INFO

Title: 000284493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4S
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: -1050.40695907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6323 0.7931 3.1230 7.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0276 -96.1508 -86.3781 3.6784 13.8908 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -1050.40693530 Eh
Zero-point correction 0.237739 Eh
Thermal correction to Energy 0.255223 Eh
Thermal correction to Enthalpy 0.256167 Eh
Thermal correction to Gibbs Free Energy 0.191523 Eh
Sum of electronic and zero-point Energies -1050.169196 Eh
Sum of electronic and thermal Energies -1050.151712 Eh
Sum of electronic and thermal Enthalpies -1050.150768 Eh
Sum of electronic and thermal Free Energies -1050.215413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2387 -0.8973 1.0791 7.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3610 -86.5940 -89.5116 4.5770 -4.0349 -7.6559

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