GENERAL INFO

Title: 000229801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141339
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: -724.680651075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8384 -2.2292 -0.0199 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6530 -59.2126 -58.0072 -15.1300 -0.1228 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -724.680650882 Eh
Zero-point correction 0.157659 Eh
Thermal correction to Energy 0.167534 Eh
Thermal correction to Enthalpy 0.168478 Eh
Thermal correction to Gibbs Free Energy 0.120898 Eh
Sum of electronic and zero-point Energies -724.522992 Eh
Sum of electronic and thermal Energies -724.513117 Eh
Sum of electronic and thermal Enthalpies -724.512172 Eh
Sum of electronic and thermal Free Energies -724.559753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8455 -2.2266 -0.0010 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1147 -59.7705 -58.0069 -15.5752 -0.0037 0.0053

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