GENERAL INFO

Title: 000222869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NS
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: -648.292828313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 2.8129 -0.3498 2.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2722 -51.5093 -54.3563 -7.9305 5.9844 4.1788

JOB |

Energies

Energy Value Units
SCF Done: -648.292829716 Eh
Zero-point correction 0.129728 Eh
Thermal correction to Energy 0.138882 Eh
Thermal correction to Enthalpy 0.139826 Eh
Thermal correction to Gibbs Free Energy 0.094151 Eh
Sum of electronic and zero-point Energies -648.163102 Eh
Sum of electronic and thermal Energies -648.153948 Eh
Sum of electronic and thermal Enthalpies -648.153004 Eh
Sum of electronic and thermal Free Energies -648.198678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2185 -2.5594 1.1995 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4322 -57.3842 -49.8760 -11.6509 -0.5533 -0.3759

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