GENERAL INFO

Title: 000043860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 6 O 7 P 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: -1700.14978412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0873 -2.4216 -4.5488 7.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9484 -160.7826 -165.1199 -8.9300 -41.5091 -3.2581

JOB |

Energies

Energy Value Units
SCF Done: -1700.14972713 Eh
Zero-point correction 0.321040 Eh
Thermal correction to Energy 0.345278 Eh
Thermal correction to Enthalpy 0.346222 Eh
Thermal correction to Gibbs Free Energy 0.267823 Eh
Sum of electronic and zero-point Energies -1699.828687 Eh
Sum of electronic and thermal Energies -1699.804449 Eh
Sum of electronic and thermal Enthalpies -1699.803505 Eh
Sum of electronic and thermal Free Energies -1699.881904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9177 -5.2295 -0.9499 7.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9352 -172.4607 -146.7155 -30.3063 -22.4838 2.4177

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