GENERAL INFO

Title: 000275650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO3S
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: -834.346226545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6800 -5.0620 -0.9701 9.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5507 -60.3298 -66.2883 0.7326 1.2560 2.7465

JOB |

Energies

Energy Value Units
SCF Done: -834.346199641 Eh
Zero-point correction 0.114409 Eh
Thermal correction to Energy 0.124519 Eh
Thermal correction to Enthalpy 0.125463 Eh
Thermal correction to Gibbs Free Energy 0.078702 Eh
Sum of electronic and zero-point Energies -834.231790 Eh
Sum of electronic and thermal Energies -834.221681 Eh
Sum of electronic and thermal Enthalpies -834.220737 Eh
Sum of electronic and thermal Free Energies -834.267497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2749 -5.5064 -1.5177 9.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1100 -61.4189 -65.6976 0.2397 1.3623 3.1032

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