GENERAL INFO

Title: 000171069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 9 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: -2419.61418961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9465 3.5905 -0.0733 11.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1386 -168.7358 -182.8171 -13.7574 17.0575 3.8875

JOB |

Energies

Energy Value Units
SCF Done: -2419.61417579 Eh
Zero-point correction 0.286945 Eh
Thermal correction to Energy 0.313616 Eh
Thermal correction to Enthalpy 0.314560 Eh
Thermal correction to Gibbs Free Energy 0.228987 Eh
Sum of electronic and zero-point Energies -2419.327231 Eh
Sum of electronic and thermal Energies -2419.300560 Eh
Sum of electronic and thermal Enthalpies -2419.299615 Eh
Sum of electronic and thermal Free Energies -2419.385189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0723 3.1619 -0.3666 11.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4755 -189.0608 -182.4036 -15.2989 -12.6674 -12.3689

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