GENERAL INFO

Title: 000256959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3S
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: -952.297136922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4861 -2.9112 -0.7523 4.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5654 -78.9007 -75.0441 2.3086 4.7253 -2.4486

JOB |

Energies

Energy Value Units
SCF Done: -952.297110411 Eh
Zero-point correction 0.199877 Eh
Thermal correction to Energy 0.214117 Eh
Thermal correction to Enthalpy 0.215061 Eh
Thermal correction to Gibbs Free Energy 0.158867 Eh
Sum of electronic and zero-point Energies -952.097233 Eh
Sum of electronic and thermal Energies -952.082993 Eh
Sum of electronic and thermal Enthalpies -952.082049 Eh
Sum of electronic and thermal Free Energies -952.138243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6055 2.6494 -1.0860 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9976 -78.3561 -75.9687 1.3809 -5.6857 2.4930

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