GENERAL INFO

Title: 000113636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1847.64459340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8285 -2.7056 1.4398 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9719 -165.1601 -181.6445 0.7347 -3.6883 -4.5144

JOB |

Energies

Energy Value Units
SCF Done: -1847.64464314 Eh
Zero-point correction 0.370783 Eh
Thermal correction to Energy 0.396833 Eh
Thermal correction to Enthalpy 0.397777 Eh
Thermal correction to Gibbs Free Energy 0.309905 Eh
Sum of electronic and zero-point Energies -1847.273860 Eh
Sum of electronic and thermal Energies -1847.247810 Eh
Sum of electronic and thermal Enthalpies -1847.246866 Eh
Sum of electronic and thermal Free Energies -1847.334738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6411 2.4788 1.8756 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0428 -166.7535 -178.1045 -0.2263 6.2093 7.6647

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