GENERAL INFO

Title: 000101233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80909
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: -763.937823703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4399 -0.2216 -1.3676 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5456 -61.3628 -63.2432 6.1950 -6.0421 6.1123

JOB |

Energies

Energy Value Units
SCF Done: -763.937793701 Eh
Zero-point correction 0.184839 Eh
Thermal correction to Energy 0.196754 Eh
Thermal correction to Enthalpy 0.197698 Eh
Thermal correction to Gibbs Free Energy 0.146873 Eh
Sum of electronic and zero-point Energies -763.752954 Eh
Sum of electronic and thermal Energies -763.741040 Eh
Sum of electronic and thermal Enthalpies -763.740095 Eh
Sum of electronic and thermal Free Energies -763.790921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 0.3334 -1.1341 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7286 -60.1102 -63.8428 6.2867 6.7569 -5.4865

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