GENERAL INFO

Title: 000148861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 3 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: -952.280008816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3682 -4.3746 -1.8204 5.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2250 -79.9415 -81.6417 3.2753 -3.3539 3.4046

JOB |

Energies

Energy Value Units
SCF Done: -952.279989259 Eh
Zero-point correction 0.196211 Eh
Thermal correction to Energy 0.211237 Eh
Thermal correction to Enthalpy 0.212181 Eh
Thermal correction to Gibbs Free Energy 0.151847 Eh
Sum of electronic and zero-point Energies -952.083778 Eh
Sum of electronic and thermal Energies -952.068752 Eh
Sum of electronic and thermal Enthalpies -952.067808 Eh
Sum of electronic and thermal Free Energies -952.128142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6403 -3.9107 2.4069 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4603 -80.0668 -81.8696 -4.1076 -3.1567 -3.4654

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