GENERAL INFO

Title: 000270312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2S
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: -798.620485066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2409 0.5410 1.5843 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0393 -68.7113 -58.8955 3.2295 -3.6336 3.7624

JOB |

Energies

Energy Value Units
SCF Done: -798.620499331 Eh
Zero-point correction 0.141220 Eh
Thermal correction to Energy 0.150704 Eh
Thermal correction to Enthalpy 0.151648 Eh
Thermal correction to Gibbs Free Energy 0.106838 Eh
Sum of electronic and zero-point Energies -798.479280 Eh
Sum of electronic and thermal Energies -798.469796 Eh
Sum of electronic and thermal Enthalpies -798.468851 Eh
Sum of electronic and thermal Free Energies -798.513661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 -0.8239 1.5331 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5807 -67.6772 -59.5106 2.6132 4.3811 -5.0090

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