GENERAL INFO

Title: 000062053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 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: -911.072580089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 2.2225 -1.7644 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4895 -79.3355 -72.5220 -2.1003 -5.0609 8.8598

JOB |

Energies

Energy Value Units
SCF Done: -911.072517989 Eh
Zero-point correction 0.189368 Eh
Thermal correction to Energy 0.205406 Eh
Thermal correction to Enthalpy 0.206350 Eh
Thermal correction to Gibbs Free Energy 0.143344 Eh
Sum of electronic and zero-point Energies -910.883150 Eh
Sum of electronic and thermal Energies -910.867112 Eh
Sum of electronic and thermal Enthalpies -910.866168 Eh
Sum of electronic and thermal Free Energies -910.929174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 -1.8207 -2.1777 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9235 -76.4606 -76.9493 -2.2503 3.7222 -9.7304

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