GENERAL INFO

Title: 000191833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 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: -988.428085248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5765 -2.8016 0.9823 7.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1759 -85.7152 -92.5528 -7.2562 5.6164 -4.0868

JOB |

Energies

Energy Value Units
SCF Done: -988.428161194 Eh
Zero-point correction 0.224277 Eh
Thermal correction to Energy 0.240741 Eh
Thermal correction to Enthalpy 0.241686 Eh
Thermal correction to Gibbs Free Energy 0.177883 Eh
Sum of electronic and zero-point Energies -988.203884 Eh
Sum of electronic and thermal Energies -988.187420 Eh
Sum of electronic and thermal Enthalpies -988.186476 Eh
Sum of electronic and thermal Free Energies -988.250278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6058 2.8768 -0.3824 7.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7316 -84.5615 -94.3069 -8.7474 -1.1183 -1.9661

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