GENERAL INFO

Title: 000146785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 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: -1491.46208260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4345 1.0520 -4.9211 18.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7761 -126.5812 -129.0377 21.4980 -0.2145 7.3027

JOB |

Energies

Energy Value Units
SCF Done: -1491.46207294 Eh
Zero-point correction 0.258767 Eh
Thermal correction to Energy 0.281351 Eh
Thermal correction to Enthalpy 0.282295 Eh
Thermal correction to Gibbs Free Energy 0.205540 Eh
Sum of electronic and zero-point Energies -1491.203306 Eh
Sum of electronic and thermal Energies -1491.180722 Eh
Sum of electronic and thermal Enthalpies -1491.179778 Eh
Sum of electronic and thermal Free Energies -1491.256533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5268 2.4555 -4.0078 18.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2155 -135.7984 -129.6111 27.5705 -1.1191 -9.1631

Report data Creative Commons License
This HTML file Creative Commons License