GENERAL INFO

Title: 000007533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -914.025044112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1763 -1.4944 0.0668 4.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2863 -73.9837 -77.7815 -8.9610 0.2248 -1.2996

JOB |

Energies

Energy Value Units
SCF Done: -914.025048142 Eh
Zero-point correction 0.193008 Eh
Thermal correction to Energy 0.204719 Eh
Thermal correction to Enthalpy 0.205663 Eh
Thermal correction to Gibbs Free Energy 0.155672 Eh
Sum of electronic and zero-point Energies -913.832040 Eh
Sum of electronic and thermal Energies -913.820329 Eh
Sum of electronic and thermal Enthalpies -913.819385 Eh
Sum of electronic and thermal Free Energies -913.869376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1303 1.6109 -0.1559 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4042 -74.4974 -77.9026 9.0194 -0.1539 -0.6642

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