GENERAL INFO

Title: 000249656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O7S
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: -1272.28152439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2259 -2.0510 -2.3347 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5772 -113.5688 -114.6190 -7.7761 -23.7551 4.4383

JOB |

Energies

Energy Value Units
SCF Done: -1272.28148215 Eh
Zero-point correction 0.182632 Eh
Thermal correction to Energy 0.201848 Eh
Thermal correction to Enthalpy 0.202792 Eh
Thermal correction to Gibbs Free Energy 0.129983 Eh
Sum of electronic and zero-point Energies -1272.098851 Eh
Sum of electronic and thermal Energies -1272.079635 Eh
Sum of electronic and thermal Enthalpies -1272.078690 Eh
Sum of electronic and thermal Free Energies -1272.151499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 -1.7970 -2.5355 3.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3426 -119.1887 -109.1085 18.4245 13.7106 3.9200

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