GENERAL INFO

Title: 000286337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NOS
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: -723.478311370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4127 -2.0369 -0.6738 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8376 -46.3706 -55.4696 3.2567 -2.2421 -1.2448

JOB |

Energies

Energy Value Units
SCF Done: -723.478271466 Eh
Zero-point correction 0.138585 Eh
Thermal correction to Energy 0.146595 Eh
Thermal correction to Enthalpy 0.147539 Eh
Thermal correction to Gibbs Free Energy 0.105747 Eh
Sum of electronic and zero-point Energies -723.339686 Eh
Sum of electronic and thermal Energies -723.331677 Eh
Sum of electronic and thermal Enthalpies -723.330732 Eh
Sum of electronic and thermal Free Energies -723.372524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1155 2.3372 0.6970 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4523 -45.7380 -55.4921 0.7873 2.3435 -1.4382

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