GENERAL INFO

Title: 000002320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 4 O 6 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: -2145.60674736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1102 7.0721 -3.6665 8.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0838 -203.7674 -199.4927 5.2856 5.3844 7.5864

JOB |

Energies

Energy Value Units
SCF Done: -2145.60654361 Eh
Zero-point correction 0.405687 Eh
Thermal correction to Energy 0.437161 Eh
Thermal correction to Enthalpy 0.438105 Eh
Thermal correction to Gibbs Free Energy 0.340936 Eh
Sum of electronic and zero-point Energies -2145.200857 Eh
Sum of electronic and thermal Energies -2145.169383 Eh
Sum of electronic and thermal Enthalpies -2145.168438 Eh
Sum of electronic and thermal Free Energies -2145.265607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4272 4.6559 1.8810 8.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3414 -202.5243 -195.1904 6.7063 8.9542 -1.4804

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