GENERAL INFO

Title: 000087760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56939
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: -763.894441847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1495 1.1909 -0.4694 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8993 -65.1885 -65.8421 1.6806 0.6207 -2.0369

JOB |

Energies

Energy Value Units
SCF Done: -763.894428869 Eh
Zero-point correction 0.183289 Eh
Thermal correction to Energy 0.194778 Eh
Thermal correction to Enthalpy 0.195723 Eh
Thermal correction to Gibbs Free Energy 0.144008 Eh
Sum of electronic and zero-point Energies -763.711140 Eh
Sum of electronic and thermal Energies -763.699650 Eh
Sum of electronic and thermal Enthalpies -763.698706 Eh
Sum of electronic and thermal Free Energies -763.750421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2159 -0.5826 1.1289 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7354 -67.8109 -63.5790 -0.6623 0.3504 -0.3922

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