GENERAL INFO

Title: 000090556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 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: -931.900175791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0180 -4.1413 -1.1795 4.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1370 -75.6780 -84.6149 -8.7289 2.9182 -5.0796

JOB |

Energies

Energy Value Units
SCF Done: -931.900156948 Eh
Zero-point correction 0.183357 Eh
Thermal correction to Energy 0.199043 Eh
Thermal correction to Enthalpy 0.199988 Eh
Thermal correction to Gibbs Free Energy 0.138166 Eh
Sum of electronic and zero-point Energies -931.716800 Eh
Sum of electronic and thermal Energies -931.701114 Eh
Sum of electronic and thermal Enthalpies -931.700169 Eh
Sum of electronic and thermal Free Energies -931.761991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6133 3.6615 -2.5705 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5712 -74.2402 -88.1229 -8.2397 1.2958 1.2251

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