GENERAL INFO

Title: 000000314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 8 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: -1457.25475507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2765 3.5393 -0.5706 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4979 -126.4482 -132.1017 -33.1351 -22.0077 -5.3271

JOB |

Energies

Energy Value Units
SCF Done: -1457.25476147 Eh
Zero-point correction 0.252397 Eh
Thermal correction to Energy 0.274119 Eh
Thermal correction to Enthalpy 0.275063 Eh
Thermal correction to Gibbs Free Energy 0.199078 Eh
Sum of electronic and zero-point Energies -1457.002365 Eh
Sum of electronic and thermal Energies -1456.980643 Eh
Sum of electronic and thermal Enthalpies -1456.979699 Eh
Sum of electronic and thermal Free Energies -1457.055684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -3.4793 0.7472 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8878 -121.9452 -131.2113 35.9938 20.4561 -4.4011

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