GENERAL INFO

Title: 000000845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 O 4 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: -1041.28873626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 -3.4523 -2.3126 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8438 -86.1947 -96.9202 -18.8584 9.1358 -3.4125

JOB |

Energies

Energy Value Units
SCF Done: -1041.28875114 Eh
Zero-point correction 0.196325 Eh
Thermal correction to Energy 0.212094 Eh
Thermal correction to Enthalpy 0.213038 Eh
Thermal correction to Gibbs Free Energy 0.151723 Eh
Sum of electronic and zero-point Energies -1041.092426 Eh
Sum of electronic and thermal Energies -1041.076657 Eh
Sum of electronic and thermal Enthalpies -1041.075713 Eh
Sum of electronic and thermal Free Energies -1041.137028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4010 3.3918 2.1724 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1312 -90.1771 -96.0965 18.6612 -10.0563 -3.5842

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