GENERAL INFO

Title: 000001080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -948.911150043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9230 -0.2396 -1.0715 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2600 -66.0148 -78.2484 -0.3839 -10.2124 -6.1899

JOB |

Energies

Energy Value Units
SCF Done: -948.911132916 Eh
Zero-point correction 0.146934 Eh
Thermal correction to Energy 0.159873 Eh
Thermal correction to Enthalpy 0.160817 Eh
Thermal correction to Gibbs Free Energy 0.105016 Eh
Sum of electronic and zero-point Energies -948.764199 Eh
Sum of electronic and thermal Energies -948.751260 Eh
Sum of electronic and thermal Enthalpies -948.750316 Eh
Sum of electronic and thermal Free Energies -948.806117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9023 0.6660 -0.9401 3.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8156 -65.1977 -79.1664 5.0184 -7.9412 4.8811

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