GENERAL INFO

Title: 000108348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 3 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: -913.032877221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -2.8770 3.6162 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1176 -78.3926 -73.9993 -0.3252 7.1450 -4.8654

JOB |

Energies

Energy Value Units
SCF Done: -913.032889923 Eh
Zero-point correction 0.168807 Eh
Thermal correction to Energy 0.182214 Eh
Thermal correction to Enthalpy 0.183158 Eh
Thermal correction to Gibbs Free Energy 0.126667 Eh
Sum of electronic and zero-point Energies -912.864083 Eh
Sum of electronic and thermal Energies -912.850676 Eh
Sum of electronic and thermal Enthalpies -912.849732 Eh
Sum of electronic and thermal Free Energies -912.906223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2991 2.5160 -3.6553 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0042 -77.4026 -74.8937 0.0521 -9.6788 -2.1597

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