GENERAL INFO

Title: 000106303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 1 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: -1182.53811375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2992 -0.7539 -0.2421 10.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2139 -126.7645 -123.4038 6.5550 3.0658 -1.1387

JOB |

Energies

Energy Value Units
SCF Done: -1182.53813205 Eh
Zero-point correction 0.333558 Eh
Thermal correction to Energy 0.353961 Eh
Thermal correction to Enthalpy 0.354906 Eh
Thermal correction to Gibbs Free Energy 0.283181 Eh
Sum of electronic and zero-point Energies -1182.204575 Eh
Sum of electronic and thermal Energies -1182.184171 Eh
Sum of electronic and thermal Enthalpies -1182.183227 Eh
Sum of electronic and thermal Free Energies -1182.254951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2042 1.5785 -0.2676 10.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8111 -126.1185 -123.3680 6.3071 -3.2350 0.8805

Report data Creative Commons License
This HTML file Creative Commons License