GENERAL INFO

Title: 000015436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12438
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: -724.601291517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 -0.1129 1.3119 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9210 -51.6743 -58.3084 2.4289 1.0998 2.2589

JOB |

Energies

Energy Value Units
SCF Done: -724.601308306 Eh
Zero-point correction 0.154109 Eh
Thermal correction to Energy 0.165020 Eh
Thermal correction to Enthalpy 0.165964 Eh
Thermal correction to Gibbs Free Energy 0.118383 Eh
Sum of electronic and zero-point Energies -724.447199 Eh
Sum of electronic and thermal Energies -724.436289 Eh
Sum of electronic and thermal Enthalpies -724.435345 Eh
Sum of electronic and thermal Free Energies -724.482926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 -0.1228 1.2892 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8680 -51.5366 -58.1616 2.2212 1.2351 2.1767

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