GENERAL INFO

Title: 000248657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5S
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: -1124.60198822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 0.3342 1.2822 1.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5989 -89.7401 -102.6918 -0.6541 -2.3911 9.7141

JOB |

Energies

Energy Value Units
SCF Done: -1124.60191529 Eh
Zero-point correction 0.221671 Eh
Thermal correction to Energy 0.239187 Eh
Thermal correction to Enthalpy 0.240131 Eh
Thermal correction to Gibbs Free Energy 0.174248 Eh
Sum of electronic and zero-point Energies -1124.380244 Eh
Sum of electronic and thermal Energies -1124.362728 Eh
Sum of electronic and thermal Enthalpies -1124.361784 Eh
Sum of electronic and thermal Free Energies -1124.427667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 0.2512 -1.2753 1.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4016 -89.1992 -102.6157 -0.1493 -9.9966 -1.9334

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