GENERAL INFO

Title: 000075411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -800.820271235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5035 0.6674 4.8549 6.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8833 -66.7264 -62.4898 -1.4261 -8.1787 2.4706

JOB |

Energies

Energy Value Units
SCF Done: -800.820247195 Eh
Zero-point correction 0.179674 Eh
Thermal correction to Energy 0.192458 Eh
Thermal correction to Enthalpy 0.193402 Eh
Thermal correction to Gibbs Free Energy 0.140281 Eh
Sum of electronic and zero-point Energies -800.640573 Eh
Sum of electronic and thermal Energies -800.627789 Eh
Sum of electronic and thermal Enthalpies -800.626845 Eh
Sum of electronic and thermal Free Energies -800.679967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6060 -1.2001 5.2970 6.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8282 -67.1241 -65.4205 -1.4323 7.6467 -1.0178

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