GENERAL INFO

Title: 000198307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 2 O 4 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: -1770.49106194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8350 1.8869 1.6986 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1917 -140.8874 -158.1648 14.1457 -3.2203 4.6808

JOB |

Energies

Energy Value Units
SCF Done: -1770.49121012 Eh
Zero-point correction 0.346365 Eh
Thermal correction to Energy 0.373222 Eh
Thermal correction to Enthalpy 0.374166 Eh
Thermal correction to Gibbs Free Energy 0.284757 Eh
Sum of electronic and zero-point Energies -1770.144845 Eh
Sum of electronic and thermal Energies -1770.117988 Eh
Sum of electronic and thermal Enthalpies -1770.117044 Eh
Sum of electronic and thermal Free Energies -1770.206454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8132 -2.4428 -0.7509 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5223 -139.8525 -160.0252 -10.1874 7.5131 -2.0294

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