GENERAL INFO

Title: 000179342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -1390.45983796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8542 -6.6197 3.2144 7.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9870 -151.2085 -145.1406 11.1773 -4.9193 4.1491

JOB |

Energies

Energy Value Units
SCF Done: -1390.45986804 Eh
Zero-point correction 0.315191 Eh
Thermal correction to Energy 0.337164 Eh
Thermal correction to Enthalpy 0.338108 Eh
Thermal correction to Gibbs Free Energy 0.261730 Eh
Sum of electronic and zero-point Energies -1390.144677 Eh
Sum of electronic and thermal Energies -1390.122704 Eh
Sum of electronic and thermal Enthalpies -1390.121760 Eh
Sum of electronic and thermal Free Energies -1390.198138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 7.3470 0.0100 7.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7856 -152.8600 -143.0488 14.3521 -0.2496 0.0393

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