GENERAL INFO

Title: 000001113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 4 O 10 P 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2674.16760292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7743 10.8246 -9.4673 16.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2269 -156.1976 -198.1439 -14.6187 11.6985 -3.8032

JOB |

Energies

Energy Value Units
SCF Done: -2674.16767478 Eh
Zero-point correction 0.429323 Eh
Thermal correction to Energy 0.465645 Eh
Thermal correction to Enthalpy 0.466589 Eh
Thermal correction to Gibbs Free Energy 0.359851 Eh
Sum of electronic and zero-point Energies -2673.738351 Eh
Sum of electronic and thermal Energies -2673.702030 Eh
Sum of electronic and thermal Enthalpies -2673.701086 Eh
Sum of electronic and thermal Free Energies -2673.807824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 -16.2186 -2.5748 16.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2761 -178.1945 -187.2270 -15.9713 -12.4277 -7.5800

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