GENERAL INFO

Title: 000170018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3 S 2
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: -1272.92377762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6340 -3.9682 -2.7760 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9710 -80.8454 -82.3140 15.2968 0.9400 0.3794

JOB |

Energies

Energy Value Units
SCF Done: -1272.92368813 Eh
Zero-point correction 0.166402 Eh
Thermal correction to Energy 0.180920 Eh
Thermal correction to Enthalpy 0.181864 Eh
Thermal correction to Gibbs Free Energy 0.121550 Eh
Sum of electronic and zero-point Energies -1272.757286 Eh
Sum of electronic and thermal Energies -1272.742768 Eh
Sum of electronic and thermal Enthalpies -1272.741824 Eh
Sum of electronic and thermal Free Energies -1272.802139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4621 4.8448 0.4109 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6066 -82.0676 -82.2964 10.5948 8.6786 0.5951

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