GENERAL INFO

Title: 000121990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2533.96881253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 1.3330 4.1642 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2460 -164.4719 -189.2191 10.3799 -0.0160 6.8978

JOB |

Energies

Energy Value Units
SCF Done: -2533.96882721 Eh
Zero-point correction 0.316319 Eh
Thermal correction to Energy 0.347571 Eh
Thermal correction to Enthalpy 0.348516 Eh
Thermal correction to Gibbs Free Energy 0.250333 Eh
Sum of electronic and zero-point Energies -2533.652508 Eh
Sum of electronic and thermal Energies -2533.621256 Eh
Sum of electronic and thermal Enthalpies -2533.620312 Eh
Sum of electronic and thermal Free Energies -2533.718495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 -1.3455 -4.2106 4.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7547 -164.8208 -190.4373 -10.4800 -1.4302 4.7653

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