GENERAL INFO

Title: 000077324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 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: -1160.42342229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7130 1.7615 -3.0739 7.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2966 -98.6798 -112.9641 -7.2232 1.2919 -0.4166

JOB |

Energies

Energy Value Units
SCF Done: -1160.42328929 Eh
Zero-point correction 0.232507 Eh
Thermal correction to Energy 0.251208 Eh
Thermal correction to Enthalpy 0.252152 Eh
Thermal correction to Gibbs Free Energy 0.183258 Eh
Sum of electronic and zero-point Energies -1160.190782 Eh
Sum of electronic and thermal Energies -1160.172082 Eh
Sum of electronic and thermal Enthalpies -1160.171137 Eh
Sum of electronic and thermal Free Energies -1160.240031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2100 -0.7772 -2.2391 7.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2703 -97.7370 -111.6180 -4.5240 0.2727 2.7518

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