GENERAL INFO

Title: 000064485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 O 3 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: -1621.69245372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 -2.1595 -2.1671 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7080 -145.0713 -140.3829 3.9015 11.3748 5.8323

JOB |

Energies

Energy Value Units
SCF Done: -1621.69227538 Eh
Zero-point correction 0.381331 Eh
Thermal correction to Energy 0.402917 Eh
Thermal correction to Enthalpy 0.403861 Eh
Thermal correction to Gibbs Free Energy 0.331352 Eh
Sum of electronic and zero-point Energies -1621.310945 Eh
Sum of electronic and thermal Energies -1621.289358 Eh
Sum of electronic and thermal Enthalpies -1621.288414 Eh
Sum of electronic and thermal Free Energies -1621.360924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1126 -1.5741 2.5956 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0708 -147.2406 -137.7515 0.2455 10.6197 -3.9162

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