GENERAL INFO

Title: 000032035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 1 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: -1188.46196885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 1.1463 -0.6811 1.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1760 -117.2214 -128.6015 -3.5016 -9.2943 0.3994

JOB |

Energies

Energy Value Units
SCF Done: -1188.46194392 Eh
Zero-point correction 0.359315 Eh
Thermal correction to Energy 0.381058 Eh
Thermal correction to Enthalpy 0.382002 Eh
Thermal correction to Gibbs Free Energy 0.300973 Eh
Sum of electronic and zero-point Energies -1188.102628 Eh
Sum of electronic and thermal Energies -1188.080886 Eh
Sum of electronic and thermal Enthalpies -1188.079942 Eh
Sum of electronic and thermal Free Energies -1188.160971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 1.2098 -0.5986 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5704 -117.3092 -128.4629 -3.1665 -9.2985 0.8375

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