GENERAL INFO

Title: 000144469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1184.02423543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2263 -1.1836 4.9673 5.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1285 -119.4458 -120.6899 1.7299 4.1137 -2.6501

JOB |

Energies

Energy Value Units
SCF Done: -1184.02427585 Eh
Zero-point correction 0.296239 Eh
Thermal correction to Energy 0.317227 Eh
Thermal correction to Enthalpy 0.318171 Eh
Thermal correction to Gibbs Free Energy 0.244104 Eh
Sum of electronic and zero-point Energies -1183.728037 Eh
Sum of electronic and thermal Energies -1183.707049 Eh
Sum of electronic and thermal Enthalpies -1183.706105 Eh
Sum of electronic and thermal Free Energies -1183.780172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2379 1.5605 -4.8580 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2774 -121.2194 -120.0598 -5.0792 2.0192 1.2114

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