GENERAL INFO

Title: 000287565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4S
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: -1089.90141299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -0.0134 3.2067 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0225 -91.9592 -95.6554 14.2027 0.1210 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -1089.90144030 Eh
Zero-point correction 0.268355 Eh
Thermal correction to Energy 0.286887 Eh
Thermal correction to Enthalpy 0.287831 Eh
Thermal correction to Gibbs Free Energy 0.221184 Eh
Sum of electronic and zero-point Energies -1089.633085 Eh
Sum of electronic and thermal Energies -1089.614553 Eh
Sum of electronic and thermal Enthalpies -1089.613609 Eh
Sum of electronic and thermal Free Energies -1089.680256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0078 -3.2070 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3097 -94.6726 -97.5058 -15.6005 -0.0370 0.0005

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