GENERAL INFO

Title: 000083571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 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: -1407.50146153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1892 -1.4545 -1.1217 13.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3625 -148.0458 -138.6807 12.9147 6.3889 -7.1971

JOB |

Energies

Energy Value Units
SCF Done: -1407.50148619 Eh
Zero-point correction 0.324121 Eh
Thermal correction to Energy 0.347865 Eh
Thermal correction to Enthalpy 0.348809 Eh
Thermal correction to Gibbs Free Energy 0.267844 Eh
Sum of electronic and zero-point Energies -1407.177365 Eh
Sum of electronic and thermal Energies -1407.153622 Eh
Sum of electronic and thermal Enthalpies -1407.152677 Eh
Sum of electronic and thermal Free Energies -1407.233642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2453 -0.0383 1.3767 13.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8899 -135.1893 -150.3815 -3.4241 13.6650 2.5823

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