GENERAL INFO

Title: 000050514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 3 O 9 P 2
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: -1799.26555574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 4.3513 2.2580 4.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4237 -144.0724 -132.7238 10.9779 21.0226 -7.0270

JOB |

Energies

Energy Value Units
SCF Done: -1799.26545007 Eh
Zero-point correction 0.275405 Eh
Thermal correction to Energy 0.301113 Eh
Thermal correction to Enthalpy 0.302057 Eh
Thermal correction to Gibbs Free Energy 0.215692 Eh
Sum of electronic and zero-point Energies -1798.990045 Eh
Sum of electronic and thermal Energies -1798.964337 Eh
Sum of electronic and thermal Enthalpies -1798.963393 Eh
Sum of electronic and thermal Free Energies -1799.049758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 4.8817 -0.0776 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2619 -149.8682 -129.1180 21.3548 13.0204 -0.3433

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