GENERAL INFO

Title: 000012434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -610.262349548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 -2.8817 0.0015 5.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9435 -44.0107 -45.9486 -4.4464 0.0191 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -610.262348613 Eh
Zero-point correction 0.125495 Eh
Thermal correction to Energy 0.132799 Eh
Thermal correction to Enthalpy 0.133744 Eh
Thermal correction to Gibbs Free Energy 0.093623 Eh
Sum of electronic and zero-point Energies -610.136854 Eh
Sum of electronic and thermal Energies -610.129549 Eh
Sum of electronic and thermal Enthalpies -610.128605 Eh
Sum of electronic and thermal Free Energies -610.168726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1289 1.3454 0.0036 5.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0545 -41.4427 -45.9486 -2.0048 -0.0311 -0.0385

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