GENERAL INFO

Title: 000006180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3829
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: -952.286669724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1023 1.1245 -5.8883 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6581 -83.0196 -79.3534 3.2426 -0.8412 0.2169

JOB |

Energies

Energy Value Units
SCF Done: -952.286640776 Eh
Zero-point correction 0.198447 Eh
Thermal correction to Energy 0.213526 Eh
Thermal correction to Enthalpy 0.214470 Eh
Thermal correction to Gibbs Free Energy 0.153250 Eh
Sum of electronic and zero-point Energies -952.088194 Eh
Sum of electronic and thermal Energies -952.073115 Eh
Sum of electronic and thermal Enthalpies -952.072171 Eh
Sum of electronic and thermal Free Energies -952.133390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 1.1938 5.8696 5.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6795 -83.5134 -79.7225 -3.0338 -2.7438 0.2193

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