GENERAL INFO

Title: 000160736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2 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: -798.621819580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1965 0.2112 0.8137 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1158 -66.5928 -63.1252 -8.0066 -1.1655 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -798.621849117 Eh
Zero-point correction 0.141418 Eh
Thermal correction to Energy 0.151014 Eh
Thermal correction to Enthalpy 0.151958 Eh
Thermal correction to Gibbs Free Energy 0.105982 Eh
Sum of electronic and zero-point Energies -798.480431 Eh
Sum of electronic and thermal Energies -798.470835 Eh
Sum of electronic and thermal Enthalpies -798.469891 Eh
Sum of electronic and thermal Free Energies -798.515867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2395 -0.2416 0.7375 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4048 -65.6763 -63.1192 -8.4357 0.4454 -0.9020

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