GENERAL INFO

Title: 000240003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3S
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: -914.144907001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 1.4131 4.2267 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9537 -75.5455 -76.9465 -7.7355 -1.8991 -2.8007

JOB |

Energies

Energy Value Units
SCF Done: -914.144903365 Eh
Zero-point correction 0.192620 Eh
Thermal correction to Energy 0.206114 Eh
Thermal correction to Enthalpy 0.207058 Eh
Thermal correction to Gibbs Free Energy 0.152080 Eh
Sum of electronic and zero-point Energies -913.952283 Eh
Sum of electronic and thermal Energies -913.938789 Eh
Sum of electronic and thermal Enthalpies -913.937845 Eh
Sum of electronic and thermal Free Energies -913.992823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 -2.4426 -3.6723 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8956 -73.5963 -79.4066 4.8164 -4.8250 -1.6253

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