GENERAL INFO

Title: 000000832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 1 O 7 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: -1078.88492829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9315 0.1298 -3.7674 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4946 -80.1857 -87.7114 -2.9938 6.9278 -1.8474

JOB |

Energies

Energy Value Units
SCF Done: -1078.88494221 Eh
Zero-point correction 0.139751 Eh
Thermal correction to Energy 0.155041 Eh
Thermal correction to Enthalpy 0.155985 Eh
Thermal correction to Gibbs Free Energy 0.096702 Eh
Sum of electronic and zero-point Energies -1078.745191 Eh
Sum of electronic and thermal Energies -1078.729901 Eh
Sum of electronic and thermal Enthalpies -1078.728957 Eh
Sum of electronic and thermal Free Energies -1078.788240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0535 -0.3489 -3.6213 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0421 -79.3690 -88.4421 -2.8888 -5.9000 1.6616

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