GENERAL INFO

Title: 000000981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 4 O 12 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: -1967.75244970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9955 -1.1449 -2.6911 8.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0522 -178.6410 -177.7101 14.7931 22.3140 -15.2685

JOB |

Energies

Energy Value Units
SCF Done: -1967.75243152 Eh
Zero-point correction 0.350855 Eh
Thermal correction to Energy 0.383176 Eh
Thermal correction to Enthalpy 0.384120 Eh
Thermal correction to Gibbs Free Energy 0.280229 Eh
Sum of electronic and zero-point Energies -1967.401577 Eh
Sum of electronic and thermal Energies -1967.369255 Eh
Sum of electronic and thermal Enthalpies -1967.368311 Eh
Sum of electronic and thermal Free Energies -1967.472203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8864 2.1067 -2.4161 8.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9466 -186.2993 -167.3604 21.4300 -16.2021 10.6132

Report data Creative Commons License
This HTML file Creative Commons License