GENERAL INFO

Title: 000086896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -648.309492920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 0.0626 0.3710 0.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7753 -56.4094 -50.3130 -0.4416 1.7955 -0.9405

JOB |

Energies

Energy Value Units
SCF Done: -648.309515274 Eh
Zero-point correction 0.132103 Eh
Thermal correction to Energy 0.139957 Eh
Thermal correction to Enthalpy 0.140902 Eh
Thermal correction to Gibbs Free Energy 0.099021 Eh
Sum of electronic and zero-point Energies -648.177412 Eh
Sum of electronic and thermal Energies -648.169558 Eh
Sum of electronic and thermal Enthalpies -648.168614 Eh
Sum of electronic and thermal Free Energies -648.210494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6941 -0.1365 0.3460 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8109 -56.5704 -50.2399 -0.3838 -1.8075 -0.3994

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