GENERAL INFO

Title: 000230554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140710
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: -952.055373324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 5.2949 -0.5340 7.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9498 -76.0295 -85.9959 16.9259 -1.3815 3.6111

JOB |

Energies

Energy Value Units
SCF Done: -952.055357324 Eh
Zero-point correction 0.196568 Eh
Thermal correction to Energy 0.209827 Eh
Thermal correction to Enthalpy 0.210771 Eh
Thermal correction to Gibbs Free Energy 0.155303 Eh
Sum of electronic and zero-point Energies -951.858789 Eh
Sum of electronic and thermal Energies -951.845530 Eh
Sum of electronic and thermal Enthalpies -951.844586 Eh
Sum of electronic and thermal Free Energies -951.900054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7530 5.2324 -0.4686 7.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4667 -75.1391 -85.9839 15.5088 -1.0706 2.6465

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