GENERAL INFO

Title: 000146472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1 S 1
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: -724.668858362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9291 -2.8496 -0.5003 3.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9010 -59.6874 -58.4842 1.6796 -0.6188 -1.4350

JOB |

Energies

Energy Value Units
SCF Done: -724.668832761 Eh
Zero-point correction 0.155104 Eh
Thermal correction to Energy 0.165593 Eh
Thermal correction to Enthalpy 0.166538 Eh
Thermal correction to Gibbs Free Energy 0.118488 Eh
Sum of electronic and zero-point Energies -724.513729 Eh
Sum of electronic and thermal Energies -724.503239 Eh
Sum of electronic and thermal Enthalpies -724.502295 Eh
Sum of electronic and thermal Free Energies -724.550345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8903 2.8297 0.7154 3.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8752 -59.5620 -58.7303 -2.5248 0.2214 -1.5514

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