GENERAL INFO

Title: 000012628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1277.37852411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5083 5.5236 1.1242 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5923 -137.6816 -126.4795 -18.9686 5.9091 -1.4560

JOB |

Energies

Energy Value Units
SCF Done: -1277.37820411 Eh
Zero-point correction 0.322285 Eh
Thermal correction to Energy 0.342472 Eh
Thermal correction to Enthalpy 0.343416 Eh
Thermal correction to Gibbs Free Energy 0.271644 Eh
Sum of electronic and zero-point Energies -1277.055920 Eh
Sum of electronic and thermal Energies -1277.035732 Eh
Sum of electronic and thermal Enthalpies -1277.034788 Eh
Sum of electronic and thermal Free Energies -1277.106560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 5.0977 2.4007 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3689 -136.0950 -128.4664 -19.5915 0.3223 -4.1368

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