GENERAL INFO

Title: 000183396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113375
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): PBEPBE Hirshfeld
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: -1315.33146933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2029 -3.3505 0.4683 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1773 -124.8811 -143.2545 -6.7001 -1.1631 0.3158

JOB |

Energies

Energy Value Units
SCF Done: -1315.33144533 Eh
Zero-point correction 0.315197 Eh
Thermal correction to Energy 0.335820 Eh
Thermal correction to Enthalpy 0.336765 Eh
Thermal correction to Gibbs Free Energy 0.262919 Eh
Sum of electronic and zero-point Energies -1315.016248 Eh
Sum of electronic and thermal Energies -1314.995625 Eh
Sum of electronic and thermal Enthalpies -1314.994681 Eh
Sum of electronic and thermal Free Energies -1315.068526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8988 3.4304 -0.9591 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4170 -125.8653 -142.5871 6.9915 1.9868 -1.8008

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