GENERAL INFO

Title: 000282241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191408
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: -975.313291677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1204 0.4194 -1.0179 4.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7870 -79.2940 -94.9481 -1.4662 9.3316 -9.1975

JOB |

Energies

Energy Value Units
SCF Done: -975.313309527 Eh
Zero-point correction 0.239085 Eh
Thermal correction to Energy 0.253310 Eh
Thermal correction to Enthalpy 0.254254 Eh
Thermal correction to Gibbs Free Energy 0.198848 Eh
Sum of electronic and zero-point Energies -975.074224 Eh
Sum of electronic and thermal Energies -975.059999 Eh
Sum of electronic and thermal Enthalpies -975.059055 Eh
Sum of electronic and thermal Free Energies -975.114462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2140 0.3999 -0.5190 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0804 -77.7539 -94.3675 -1.0898 7.4911 -8.0804

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