GENERAL INFO

Title: 000268485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N2PS
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: -1396.23240509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 -1.3391 -4.0026 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7717 -114.7164 -132.1497 4.2138 2.0166 -0.3812

JOB |

Energies

Energy Value Units
SCF Done: -1396.23245249 Eh
Zero-point correction 0.367235 Eh
Thermal correction to Energy 0.389766 Eh
Thermal correction to Enthalpy 0.390710 Eh
Thermal correction to Gibbs Free Energy 0.310597 Eh
Sum of electronic and zero-point Energies -1395.865217 Eh
Sum of electronic and thermal Energies -1395.842686 Eh
Sum of electronic and thermal Enthalpies -1395.841742 Eh
Sum of electronic and thermal Free Energies -1395.921855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 2.1793 -3.8046 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5818 -123.1232 -130.8822 0.5546 -1.2452 2.3940

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