GENERAL INFO

Title: 000246480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2OPS
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: -1468.90115113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4007 0.7863 2.6467 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0245 -117.1703 -133.1616 -1.3157 0.4146 4.3472

JOB |

Energies

Energy Value Units
SCF Done: -1468.90122691 Eh
Zero-point correction 0.322495 Eh
Thermal correction to Energy 0.344366 Eh
Thermal correction to Enthalpy 0.345310 Eh
Thermal correction to Gibbs Free Energy 0.269796 Eh
Sum of electronic and zero-point Energies -1468.578732 Eh
Sum of electronic and thermal Energies -1468.556861 Eh
Sum of electronic and thermal Enthalpies -1468.555917 Eh
Sum of electronic and thermal Free Energies -1468.631431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8938 0.4951 -3.0909 3.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2589 -116.8839 -131.5324 2.2312 4.4008 -4.0313

Report data Creative Commons License
This HTML file Creative Commons License