GENERAL INFO

Title: 000199408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 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: -726.817326659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 0.1824 0.1191 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8025 -65.9635 -63.4394 -5.5975 0.3082 -0.7661

JOB |

Energies

Energy Value Units
SCF Done: -726.817297941 Eh
Zero-point correction 0.186736 Eh
Thermal correction to Energy 0.197463 Eh
Thermal correction to Enthalpy 0.198407 Eh
Thermal correction to Gibbs Free Energy 0.150519 Eh
Sum of electronic and zero-point Energies -726.630562 Eh
Sum of electronic and thermal Energies -726.619835 Eh
Sum of electronic and thermal Enthalpies -726.618891 Eh
Sum of electronic and thermal Free Energies -726.666779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7660 -0.2557 -0.1282 0.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5868 -65.0338 -63.4181 5.9879 -0.3514 -0.6451

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