GENERAL INFO

Title: 000212737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O3S
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: -1432.11763374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 -0.1530 1.2634 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9580 -149.6275 -147.7888 -1.4538 8.0426 2.2979

JOB |

Energies

Energy Value Units
SCF Done: -1432.11764640 Eh
Zero-point correction 0.395181 Eh
Thermal correction to Energy 0.417616 Eh
Thermal correction to Enthalpy 0.418560 Eh
Thermal correction to Gibbs Free Energy 0.341742 Eh
Sum of electronic and zero-point Energies -1431.722465 Eh
Sum of electronic and thermal Energies -1431.700031 Eh
Sum of electronic and thermal Enthalpies -1431.699087 Eh
Sum of electronic and thermal Free Energies -1431.775904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0733 0.1072 1.2649 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3131 -148.4939 -149.0694 -0.7108 7.7606 2.8000

Report data Creative Commons License
This HTML file Creative Commons License