GENERAL INFO

Title: 000200393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -728.011556714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 2.0574 0.5034 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3859 -69.1831 -61.6003 -5.5580 -1.7783 -0.2066

JOB |

Energies

Energy Value Units
SCF Done: -728.011449072 Eh
Zero-point correction 0.212201 Eh
Thermal correction to Energy 0.222710 Eh
Thermal correction to Enthalpy 0.223654 Eh
Thermal correction to Gibbs Free Energy 0.175972 Eh
Sum of electronic and zero-point Energies -727.799248 Eh
Sum of electronic and thermal Energies -727.788739 Eh
Sum of electronic and thermal Enthalpies -727.787795 Eh
Sum of electronic and thermal Free Energies -727.835477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 2.1017 0.3193 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3473 -67.5874 -61.5909 -5.8087 -1.1556 0.6929

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