GENERAL INFO

Title: 000123925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91049
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: -724.626628696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9149 -0.9335 1.0911 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4069 -62.5906 -57.3140 -10.2385 -7.9989 2.3808

JOB |

Energies

Energy Value Units
SCF Done: -724.626625135 Eh
Zero-point correction 0.154515 Eh
Thermal correction to Energy 0.165118 Eh
Thermal correction to Enthalpy 0.166063 Eh
Thermal correction to Gibbs Free Energy 0.117020 Eh
Sum of electronic and zero-point Energies -724.472110 Eh
Sum of electronic and thermal Energies -724.461507 Eh
Sum of electronic and thermal Enthalpies -724.460563 Eh
Sum of electronic and thermal Free Energies -724.509605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 -0.7770 1.2631 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8358 -61.3178 -58.3165 -11.9499 -5.1454 3.2399

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