GENERAL INFO

Title: 000245472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N2OS
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: -1400.79486257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 -0.0656 1.4983 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0394 -160.6693 -161.9352 11.3376 -7.1452 2.1961

JOB |

Energies

Energy Value Units
SCF Done: -1400.79485268 Eh
Zero-point correction 0.493633 Eh
Thermal correction to Energy 0.517955 Eh
Thermal correction to Enthalpy 0.518899 Eh
Thermal correction to Gibbs Free Energy 0.442990 Eh
Sum of electronic and zero-point Energies -1400.301219 Eh
Sum of electronic and thermal Energies -1400.276898 Eh
Sum of electronic and thermal Enthalpies -1400.275954 Eh
Sum of electronic and thermal Free Energies -1400.351863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.0293 -1.4994 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3482 -161.2507 -162.0398 -10.1652 7.4870 2.2566

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