GENERAL INFO

Title: 000102901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -725.831846939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3731 1.9462 0.2693 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7978 -60.7116 -58.1749 -4.7208 7.9340 0.5064

JOB |

Energies

Energy Value Units
SCF Done: -725.831827715 Eh
Zero-point correction 0.179625 Eh
Thermal correction to Energy 0.191055 Eh
Thermal correction to Enthalpy 0.192000 Eh
Thermal correction to Gibbs Free Energy 0.141430 Eh
Sum of electronic and zero-point Energies -725.652203 Eh
Sum of electronic and thermal Energies -725.640772 Eh
Sum of electronic and thermal Enthalpies -725.639828 Eh
Sum of electronic and thermal Free Energies -725.690398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2859 2.0476 0.2718 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2084 -60.3526 -57.9427 -5.8233 7.7657 0.1549

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