GENERAL INFO

Title: 000258928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2PS
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: -1390.26010894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6162 -1.4832 -3.2037 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1976 -114.6216 -127.2240 -1.3581 -2.2640 -9.0897

JOB |

Energies

Energy Value Units
SCF Done: -1390.26001895 Eh
Zero-point correction 0.257927 Eh
Thermal correction to Energy 0.275438 Eh
Thermal correction to Enthalpy 0.276382 Eh
Thermal correction to Gibbs Free Energy 0.211166 Eh
Sum of electronic and zero-point Energies -1390.002092 Eh
Sum of electronic and thermal Energies -1389.984581 Eh
Sum of electronic and thermal Enthalpies -1389.983637 Eh
Sum of electronic and thermal Free Energies -1390.048853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3524 -3.6279 -0.2744 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0277 -129.4061 -110.1372 4.0614 0.6604 -2.3276

Report data Creative Commons License
This HTML file Creative Commons License