GENERAL INFO

Title: 000234223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O7S
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: -1313.91448684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 -2.4455 -3.2555 4.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1636 -114.5537 -114.5580 -3.7337 -12.9070 4.9628

JOB |

Energies

Energy Value Units
SCF Done: -1313.91447383 Eh
Zero-point correction 0.260466 Eh
Thermal correction to Energy 0.278276 Eh
Thermal correction to Enthalpy 0.279220 Eh
Thermal correction to Gibbs Free Energy 0.214603 Eh
Sum of electronic and zero-point Energies -1313.654008 Eh
Sum of electronic and thermal Energies -1313.636198 Eh
Sum of electronic and thermal Enthalpies -1313.635253 Eh
Sum of electronic and thermal Free Energies -1313.699871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4645 -2.6850 -2.9444 4.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7246 -114.6380 -115.9563 -4.4188 -12.1418 3.3818

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