GENERAL INFO

Title: 000113987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 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: -1221.50315056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7639 1.7584 -1.5647 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7600 -119.4943 -125.4888 -12.7367 6.0916 -6.8747

JOB |

Energies

Energy Value Units
SCF Done: -1221.50311423 Eh
Zero-point correction 0.344544 Eh
Thermal correction to Energy 0.365517 Eh
Thermal correction to Enthalpy 0.366461 Eh
Thermal correction to Gibbs Free Energy 0.290286 Eh
Sum of electronic and zero-point Energies -1221.158570 Eh
Sum of electronic and thermal Energies -1221.137597 Eh
Sum of electronic and thermal Enthalpies -1221.136653 Eh
Sum of electronic and thermal Free Energies -1221.212828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2425 0.4424 -1.5709 3.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4601 -127.6028 -125.6248 -5.1685 8.0633 -3.7592

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