GENERAL INFO

Title: 000134857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4 S 1
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: -910.766856265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 -0.4105 -1.5924 1.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3688 -55.5852 -73.0034 2.2092 8.0271 2.7780

JOB |

Energies

Energy Value Units
SCF Done: -910.766879725 Eh
Zero-point correction 0.137600 Eh
Thermal correction to Energy 0.150672 Eh
Thermal correction to Enthalpy 0.151616 Eh
Thermal correction to Gibbs Free Energy 0.098084 Eh
Sum of electronic and zero-point Energies -910.629280 Eh
Sum of electronic and thermal Energies -910.616208 Eh
Sum of electronic and thermal Enthalpies -910.615263 Eh
Sum of electronic and thermal Free Energies -910.668796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 0.8028 -1.4311 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0186 -56.0037 -72.4519 5.3105 -6.8173 1.5200

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