GENERAL INFO

Title: 000095822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4 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: -1259.16519763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9501 -5.2308 1.1847 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1746 -136.3337 -121.4981 19.3663 -9.2422 7.8709

JOB |

Energies

Energy Value Units
SCF Done: -1259.16518462 Eh
Zero-point correction 0.301319 Eh
Thermal correction to Energy 0.323152 Eh
Thermal correction to Enthalpy 0.324096 Eh
Thermal correction to Gibbs Free Energy 0.243915 Eh
Sum of electronic and zero-point Energies -1258.863866 Eh
Sum of electronic and thermal Energies -1258.842033 Eh
Sum of electronic and thermal Enthalpies -1258.841088 Eh
Sum of electronic and thermal Free Energies -1258.921269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9744 -5.2563 -0.9715 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7137 -136.6864 -120.5098 -20.1476 -8.5733 -6.8247

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