GENERAL INFO

Title: 000119157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -1256.14789795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 -2.7660 1.3941 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6945 -126.3880 -137.6386 -9.5735 -2.2189 4.8442

JOB |

Energies

Energy Value Units
SCF Done: -1256.14788255 Eh
Zero-point correction 0.297965 Eh
Thermal correction to Energy 0.317682 Eh
Thermal correction to Enthalpy 0.318626 Eh
Thermal correction to Gibbs Free Energy 0.247940 Eh
Sum of electronic and zero-point Energies -1255.849918 Eh
Sum of electronic and thermal Energies -1255.830200 Eh
Sum of electronic and thermal Enthalpies -1255.829256 Eh
Sum of electronic and thermal Free Energies -1255.899942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 2.8615 -1.1647 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8746 -127.0179 -136.1817 8.8832 4.1931 5.4965

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