GENERAL INFO

Title: 000162857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1430.01704994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9645 -2.0867 -0.2204 8.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2361 -141.4920 -139.2999 -4.3064 10.1526 -4.1831

JOB |

Energies

Energy Value Units
SCF Done: -1430.01702021 Eh
Zero-point correction 0.359891 Eh
Thermal correction to Energy 0.384736 Eh
Thermal correction to Enthalpy 0.385680 Eh
Thermal correction to Gibbs Free Energy 0.302097 Eh
Sum of electronic and zero-point Energies -1429.657129 Eh
Sum of electronic and thermal Energies -1429.632285 Eh
Sum of electronic and thermal Enthalpies -1429.631340 Eh
Sum of electronic and thermal Free Energies -1429.714923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0637 1.6512 0.2838 8.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8137 -142.5870 -138.2044 -1.1615 -11.1185 4.0102

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