GENERAL INFO

Title: 000000152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 O 8 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: -1327.05352868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7014 -2.1469 1.2841 5.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0920 -126.5165 -112.9922 -17.3832 -10.6253 -5.5747

JOB |

Energies

Energy Value Units
SCF Done: -1327.05352236 Eh
Zero-point correction 0.247283 Eh
Thermal correction to Energy 0.267272 Eh
Thermal correction to Enthalpy 0.268217 Eh
Thermal correction to Gibbs Free Energy 0.197076 Eh
Sum of electronic and zero-point Energies -1326.806239 Eh
Sum of electronic and thermal Energies -1326.786250 Eh
Sum of electronic and thermal Enthalpies -1326.785306 Eh
Sum of electronic and thermal Free Energies -1326.856446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6638 2.2203 -1.2972 5.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4058 -125.4171 -113.3249 16.0909 11.2843 -5.5828

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