GENERAL INFO

Title: 000210052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1258.65245097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6162 0.0907 0.6404 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0877 -129.4646 -145.2015 -4.6503 3.0993 -1.5800

JOB |

Energies

Energy Value Units
SCF Done: -1258.65242482 Eh
Zero-point correction 0.348872 Eh
Thermal correction to Energy 0.367469 Eh
Thermal correction to Enthalpy 0.368414 Eh
Thermal correction to Gibbs Free Energy 0.301443 Eh
Sum of electronic and zero-point Energies -1258.303553 Eh
Sum of electronic and thermal Energies -1258.284955 Eh
Sum of electronic and thermal Enthalpies -1258.284011 Eh
Sum of electronic and thermal Free Energies -1258.350982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 -0.9324 0.3828 2.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0063 -144.8057 -130.6207 -3.7459 -1.4311 3.1081

Report data Creative Commons License
This HTML file Creative Commons License