GENERAL INFO

Title: 000294071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO4S
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: -986.952963294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4192 -0.1951 1.7766 4.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6896 -73.3585 -81.4730 1.2591 -1.4196 -5.2624

JOB |

Energies

Energy Value Units
SCF Done: -986.952946044 Eh
Zero-point correction 0.151867 Eh
Thermal correction to Energy 0.165681 Eh
Thermal correction to Enthalpy 0.166625 Eh
Thermal correction to Gibbs Free Energy 0.108515 Eh
Sum of electronic and zero-point Energies -986.801079 Eh
Sum of electronic and thermal Energies -986.787265 Eh
Sum of electronic and thermal Enthalpies -986.786321 Eh
Sum of electronic and thermal Free Energies -986.844432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4776 -0.9392 -1.3355 4.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0895 -73.8801 -81.6317 -0.3190 -0.7807 -5.2778

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