GENERAL INFO

Title: 000240240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152606
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: -724.615738171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8323 0.9953 1.7357 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9189 -51.8062 -58.7141 -2.0986 7.7483 -0.0920

JOB |

Energies

Energy Value Units
SCF Done: -724.615710552 Eh
Zero-point correction 0.157429 Eh
Thermal correction to Energy 0.166275 Eh
Thermal correction to Enthalpy 0.167219 Eh
Thermal correction to Gibbs Free Energy 0.122995 Eh
Sum of electronic and zero-point Energies -724.458282 Eh
Sum of electronic and thermal Energies -724.449436 Eh
Sum of electronic and thermal Enthalpies -724.448492 Eh
Sum of electronic and thermal Free Energies -724.492715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6751 1.0230 1.7870 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0401 -51.8114 -56.8965 -2.0606 6.5554 -0.5576

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