GENERAL INFO

Title: 000183389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 2 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: -1315.32621106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1870 2.3244 2.9659 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6533 -126.5097 -142.1441 3.1785 0.1228 -2.3601

JOB |

Energies

Energy Value Units
SCF Done: -1315.32617443 Eh
Zero-point correction 0.314857 Eh
Thermal correction to Energy 0.334686 Eh
Thermal correction to Enthalpy 0.335630 Eh
Thermal correction to Gibbs Free Energy 0.264712 Eh
Sum of electronic and zero-point Energies -1315.011317 Eh
Sum of electronic and thermal Energies -1314.991489 Eh
Sum of electronic and thermal Enthalpies -1314.990545 Eh
Sum of electronic and thermal Free Energies -1315.061463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9710 -2.8412 2.6504 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2110 -127.5077 -140.8568 2.0948 1.6405 4.0388

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