GENERAL INFO

Title: 000232820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NOS
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: -724.674443084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3420 2.0606 -0.6550 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8240 -57.7678 -59.7058 0.2159 2.1037 1.5821

JOB |

Energies

Energy Value Units
SCF Done: -724.674448053 Eh
Zero-point correction 0.155509 Eh
Thermal correction to Energy 0.166163 Eh
Thermal correction to Enthalpy 0.167107 Eh
Thermal correction to Gibbs Free Energy 0.117187 Eh
Sum of electronic and zero-point Energies -724.518939 Eh
Sum of electronic and thermal Energies -724.508286 Eh
Sum of electronic and thermal Enthalpies -724.507341 Eh
Sum of electronic and thermal Free Energies -724.557261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 -1.9515 1.0929 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9549 -60.8847 -57.0381 -0.7697 -1.9788 -0.7746

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