GENERAL INFO

Title: 000201366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -649.462666813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5846 -0.0912 -1.7094 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4995 -52.0631 -49.5991 0.5062 3.4326 0.8801

JOB |

Energies

Energy Value Units
SCF Done: -649.462681872 Eh
Zero-point correction 0.150355 Eh
Thermal correction to Energy 0.159873 Eh
Thermal correction to Enthalpy 0.160817 Eh
Thermal correction to Gibbs Free Energy 0.114870 Eh
Sum of electronic and zero-point Energies -649.312327 Eh
Sum of electronic and thermal Energies -649.302809 Eh
Sum of electronic and thermal Enthalpies -649.301865 Eh
Sum of electronic and thermal Free Energies -649.347812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5947 -0.6681 1.5659 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6472 -51.3466 -50.4317 -1.3903 2.0863 -1.3534

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