GENERAL INFO

Title: 000000511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 10 P 3 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: -2860.11997671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2706 -13.0339 3.4386 16.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2825 -166.6511 -197.1217 14.3288 -2.2844 -16.3286

JOB |

Energies

Energy Value Units
SCF Done: -2860.11981881 Eh
Zero-point correction 0.349544 Eh
Thermal correction to Energy 0.382362 Eh
Thermal correction to Enthalpy 0.383307 Eh
Thermal correction to Gibbs Free Energy 0.283565 Eh
Sum of electronic and zero-point Energies -2859.770275 Eh
Sum of electronic and thermal Energies -2859.737456 Eh
Sum of electronic and thermal Enthalpies -2859.736512 Eh
Sum of electronic and thermal Free Energies -2859.836254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8014 9.1824 2.0293 17.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7380 -168.2630 -200.8395 1.6486 8.8199 9.3127

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