GENERAL INFO

Title: 000164931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -650.694733988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 -1.8047 -0.5044 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1840 -50.5796 -55.0708 6.4517 -1.0573 2.4402

JOB |

Energies

Energy Value Units
SCF Done: -650.694757210 Eh
Zero-point correction 0.173644 Eh
Thermal correction to Energy 0.183627 Eh
Thermal correction to Enthalpy 0.184571 Eh
Thermal correction to Gibbs Free Energy 0.138504 Eh
Sum of electronic and zero-point Energies -650.521113 Eh
Sum of electronic and thermal Energies -650.511130 Eh
Sum of electronic and thermal Enthalpies -650.510186 Eh
Sum of electronic and thermal Free Energies -650.556253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4856 1.4916 0.4714 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0766 -47.2509 -55.1761 -3.5995 1.8268 2.0474

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