GENERAL INFO

Title: 000293713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO3S
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: -835.538085675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0811 -2.0799 1.3414 7.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8669 -63.2808 -61.7543 -11.1783 -0.2896 7.9155

JOB |

Energies

Energy Value Units
SCF Done: -835.538119246 Eh
Zero-point correction 0.137805 Eh
Thermal correction to Energy 0.147677 Eh
Thermal correction to Enthalpy 0.148621 Eh
Thermal correction to Gibbs Free Energy 0.102694 Eh
Sum of electronic and zero-point Energies -835.400315 Eh
Sum of electronic and thermal Energies -835.390442 Eh
Sum of electronic and thermal Enthalpies -835.389498 Eh
Sum of electronic and thermal Free Energies -835.435425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9691 -2.3810 1.4246 7.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3194 -61.2397 -62.9856 -10.5576 0.7444 8.1973

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