GENERAL INFO

Title: 000095776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 2 P 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: -1544.08729606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9322 1.9601 -3.6454 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0124 -128.6933 -141.1437 10.6434 2.8061 -6.5020

JOB |

Energies

Energy Value Units
SCF Done: -1544.08736049 Eh
Zero-point correction 0.336233 Eh
Thermal correction to Energy 0.355911 Eh
Thermal correction to Enthalpy 0.356855 Eh
Thermal correction to Gibbs Free Energy 0.286704 Eh
Sum of electronic and zero-point Energies -1543.751127 Eh
Sum of electronic and thermal Energies -1543.731449 Eh
Sum of electronic and thermal Enthalpies -1543.730505 Eh
Sum of electronic and thermal Free Energies -1543.800656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1287 -0.2288 -3.6628 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3337 -146.4867 -140.3440 -5.9177 -6.7074 -4.5721

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