GENERAL INFO

Title: 000009332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 3 O 3 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: -1005.31014954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 0.8277 2.5040 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2742 -82.1110 -101.2020 -1.1840 -1.1561 -2.3997

JOB |

Energies

Energy Value Units
SCF Done: -1005.31012061 Eh
Zero-point correction 0.218079 Eh
Thermal correction to Energy 0.234573 Eh
Thermal correction to Enthalpy 0.235518 Eh
Thermal correction to Gibbs Free Energy 0.172146 Eh
Sum of electronic and zero-point Energies -1005.092041 Eh
Sum of electronic and thermal Energies -1005.075547 Eh
Sum of electronic and thermal Enthalpies -1005.074603 Eh
Sum of electronic and thermal Free Energies -1005.137975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.9390 -2.4642 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2290 -82.6116 -100.5786 -0.1442 1.4340 -3.4742

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