GENERAL INFO

Title: 000129047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 2 O 5 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: -984.995134330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8700 0.5287 4.5245 5.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1487 -82.2690 -85.9654 -0.8283 -4.2498 -0.0753

JOB |

Energies

Energy Value Units
SCF Done: -984.995114739 Eh
Zero-point correction 0.169275 Eh
Thermal correction to Energy 0.182983 Eh
Thermal correction to Enthalpy 0.183927 Eh
Thermal correction to Gibbs Free Energy 0.129666 Eh
Sum of electronic and zero-point Energies -984.825840 Eh
Sum of electronic and thermal Energies -984.812132 Eh
Sum of electronic and thermal Enthalpies -984.811188 Eh
Sum of electronic and thermal Free Energies -984.865449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9248 -3.0242 2.1066 5.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1295 -85.9556 -82.5829 0.8674 -2.6876 1.5492

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