GENERAL INFO

Title: 000117892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93548
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: -1259.15630322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2046 4.8713 -0.0453 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4673 -139.4439 -116.0954 -21.7128 -1.3660 -2.0784

JOB |

Energies

Energy Value Units
SCF Done: -1259.15623189 Eh
Zero-point correction 0.301713 Eh
Thermal correction to Energy 0.323049 Eh
Thermal correction to Enthalpy 0.323993 Eh
Thermal correction to Gibbs Free Energy 0.245620 Eh
Sum of electronic and zero-point Energies -1258.854519 Eh
Sum of electronic and thermal Energies -1258.833183 Eh
Sum of electronic and thermal Enthalpies -1258.832239 Eh
Sum of electronic and thermal Free Energies -1258.910612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 -4.5216 2.0837 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1183 -131.9464 -121.7419 -20.2641 11.0235 9.7231

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