GENERAL INFO

Title: 000092124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2 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: -839.060249221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.5291 1.4049 1.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3994 -62.8185 -69.1251 10.3163 -1.3015 2.6678

JOB |

Energies

Energy Value Units
SCF Done: -839.060214728 Eh
Zero-point correction 0.189283 Eh
Thermal correction to Energy 0.202292 Eh
Thermal correction to Enthalpy 0.203236 Eh
Thermal correction to Gibbs Free Energy 0.148279 Eh
Sum of electronic and zero-point Energies -838.870932 Eh
Sum of electronic and thermal Energies -838.857923 Eh
Sum of electronic and thermal Enthalpies -838.856979 Eh
Sum of electronic and thermal Free Energies -838.911936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 0.4836 -1.4389 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8888 -61.3052 -68.9079 -9.0243 -1.2839 -3.2284

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