GENERAL INFO

Title: 000169850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -875.974311536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6700 3.1159 -1.0573 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2327 -74.5059 -75.5327 3.7337 3.9874 1.7554

JOB |

Energies

Energy Value Units
SCF Done: -875.974316537 Eh
Zero-point correction 0.185410 Eh
Thermal correction to Energy 0.199288 Eh
Thermal correction to Enthalpy 0.200232 Eh
Thermal correction to Gibbs Free Energy 0.143338 Eh
Sum of electronic and zero-point Energies -875.788906 Eh
Sum of electronic and thermal Energies -875.775029 Eh
Sum of electronic and thermal Enthalpies -875.774084 Eh
Sum of electronic and thermal Free Energies -875.830979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6131 3.1708 -1.0895 4.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7112 -74.8053 -75.5342 2.9201 4.2130 2.0709

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