GENERAL INFO

Title: 000064684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39896
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: -839.048577904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4094 -1.0916 1.8366 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5155 -65.4202 -70.4350 -11.5288 -0.0988 -4.5306

JOB |

Energies

Energy Value Units
SCF Done: -839.048585019 Eh
Zero-point correction 0.188405 Eh
Thermal correction to Energy 0.201986 Eh
Thermal correction to Enthalpy 0.202931 Eh
Thermal correction to Gibbs Free Energy 0.146354 Eh
Sum of electronic and zero-point Energies -838.860180 Eh
Sum of electronic and thermal Energies -838.846599 Eh
Sum of electronic and thermal Enthalpies -838.845654 Eh
Sum of electronic and thermal Free Energies -838.902231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4458 1.1854 1.7476 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7483 -63.2346 -71.4038 -10.9359 1.9484 3.8555

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