GENERAL INFO

Title: 000159296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 P 2
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: -2096.73893248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1679 6.1373 0.0236 8.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8941 -164.0905 -165.5907 33.5499 -8.8761 -4.3692

JOB |

Energies

Energy Value Units
SCF Done: -2096.73892495 Eh
Zero-point correction 0.287619 Eh
Thermal correction to Energy 0.315354 Eh
Thermal correction to Enthalpy 0.316298 Eh
Thermal correction to Gibbs Free Energy 0.226027 Eh
Sum of electronic and zero-point Energies -2096.451306 Eh
Sum of electronic and thermal Energies -2096.423571 Eh
Sum of electronic and thermal Enthalpies -2096.422627 Eh
Sum of electronic and thermal Free Energies -2096.512898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4845 -7.7750 -1.7681 8.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1449 -201.3991 -168.3323 18.8114 3.9095 -2.5815

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