GENERAL INFO

Title: 000289555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3S
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: -975.328959735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6424 0.0330 2.9273 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7390 -95.2474 -96.8729 2.9403 -1.3298 9.7199

JOB |

Energies

Energy Value Units
SCF Done: -975.328920961 Eh
Zero-point correction 0.237112 Eh
Thermal correction to Energy 0.252697 Eh
Thermal correction to Enthalpy 0.253641 Eh
Thermal correction to Gibbs Free Energy 0.192689 Eh
Sum of electronic and zero-point Energies -975.091809 Eh
Sum of electronic and thermal Energies -975.076224 Eh
Sum of electronic and thermal Enthalpies -975.075280 Eh
Sum of electronic and thermal Free Energies -975.136231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6869 1.7574 -2.3285 2.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2435 -103.4430 -88.7089 0.9145 0.6902 3.0334

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