GENERAL INFO

Title: 000191252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 4 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: -1437.39520175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8940 -5.1660 1.8372 6.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8585 -113.6210 -142.5087 -28.9568 3.4219 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -1437.39514551 Eh
Zero-point correction 0.265791 Eh
Thermal correction to Energy 0.287027 Eh
Thermal correction to Enthalpy 0.287971 Eh
Thermal correction to Gibbs Free Energy 0.215065 Eh
Sum of electronic and zero-point Energies -1437.129355 Eh
Sum of electronic and thermal Energies -1437.108118 Eh
Sum of electronic and thermal Enthalpies -1437.107174 Eh
Sum of electronic and thermal Free Energies -1437.180081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8611 2.6961 -1.9005 6.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4259 -107.6455 -142.5673 -26.1845 1.6033 1.3974

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