GENERAL INFO

Title: 000020346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 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: -1166.24504083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -4.4761 -0.0001 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3170 -134.5078 -114.2312 0.0020 4.1749 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1166.24508347 Eh
Zero-point correction 0.329049 Eh
Thermal correction to Energy 0.348525 Eh
Thermal correction to Enthalpy 0.349469 Eh
Thermal correction to Gibbs Free Energy 0.280060 Eh
Sum of electronic and zero-point Energies -1165.916034 Eh
Sum of electronic and thermal Energies -1165.896558 Eh
Sum of electronic and thermal Enthalpies -1165.895614 Eh
Sum of electronic and thermal Free Energies -1165.965023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4753 0.0008 0.0001 4.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4712 -125.2357 -113.3092 -0.0014 -0.0010 2.7014

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