GENERAL INFO

Title: 000001006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.57218376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6315 -2.9608 -5.4180 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4613 -108.0002 -98.5099 -17.0342 5.9918 -8.8572

JOB |

Energies

Energy Value Units
SCF Done: -1079.57223392 Eh
Zero-point correction 0.150727 Eh
Thermal correction to Energy 0.165124 Eh
Thermal correction to Enthalpy 0.166068 Eh
Thermal correction to Gibbs Free Energy 0.109567 Eh
Sum of electronic and zero-point Energies -1079.421506 Eh
Sum of electronic and thermal Energies -1079.407110 Eh
Sum of electronic and thermal Enthalpies -1079.406166 Eh
Sum of electronic and thermal Free Energies -1079.462667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 4.6968 1.9998 5.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5227 -106.1766 -89.8638 11.2153 -10.6782 0.4223

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