GENERAL INFO

Title: 000027372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18562
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: -952.281277854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3303 -0.8580 -2.3077 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6038 -75.1841 -86.4499 -4.4803 -6.2227 4.7278

JOB |

Energies

Energy Value Units
SCF Done: -952.281243895 Eh
Zero-point correction 0.194620 Eh
Thermal correction to Energy 0.208086 Eh
Thermal correction to Enthalpy 0.209030 Eh
Thermal correction to Gibbs Free Energy 0.154394 Eh
Sum of electronic and zero-point Energies -952.086624 Eh
Sum of electronic and thermal Energies -952.073158 Eh
Sum of electronic and thermal Enthalpies -952.072213 Eh
Sum of electronic and thermal Free Energies -952.126850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3280 -0.5202 2.4109 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9911 -75.3908 -86.3115 5.1089 -6.3891 -5.1120

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