GENERAL INFO

Title: 000247535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O8S
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: -1273.69838964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5762 -0.0920 -4.5691 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2900 -113.7889 -100.9886 8.3536 9.1383 -5.2121

JOB |

Energies

Energy Value Units
SCF Done: -1273.69838672 Eh
Zero-point correction 0.223494 Eh
Thermal correction to Energy 0.242002 Eh
Thermal correction to Enthalpy 0.242946 Eh
Thermal correction to Gibbs Free Energy 0.177398 Eh
Sum of electronic and zero-point Energies -1273.474893 Eh
Sum of electronic and thermal Energies -1273.456385 Eh
Sum of electronic and thermal Enthalpies -1273.455440 Eh
Sum of electronic and thermal Free Energies -1273.520989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2011 -1.0457 4.5644 4.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5386 -113.0638 -97.9210 -9.2652 5.2209 0.4565

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