GENERAL INFO

Title: 000119467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 1 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: -763.927247090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2544 1.3935 -0.4958 2.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7766 -66.2688 -64.5346 -0.0179 -0.7734 1.0364

JOB |

Energies

Energy Value Units
SCF Done: -763.927230002 Eh
Zero-point correction 0.184858 Eh
Thermal correction to Energy 0.196929 Eh
Thermal correction to Enthalpy 0.197873 Eh
Thermal correction to Gibbs Free Energy 0.145865 Eh
Sum of electronic and zero-point Energies -763.742372 Eh
Sum of electronic and thermal Energies -763.730301 Eh
Sum of electronic and thermal Enthalpies -763.729357 Eh
Sum of electronic and thermal Free Energies -763.781365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0692 1.6158 0.6155 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0447 -66.3796 -64.7677 1.3917 -0.2667 -1.3243

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