GENERAL INFO

Title: 000186188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1007.06677718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3006 1.6390 1.1568 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2575 -73.2112 -90.6333 10.5969 -12.6306 5.8680

JOB |

Energies

Energy Value Units
SCF Done: -1007.06675207 Eh
Zero-point correction 0.186452 Eh
Thermal correction to Energy 0.203469 Eh
Thermal correction to Enthalpy 0.204413 Eh
Thermal correction to Gibbs Free Energy 0.139859 Eh
Sum of electronic and zero-point Energies -1006.880300 Eh
Sum of electronic and thermal Energies -1006.863283 Eh
Sum of electronic and thermal Enthalpies -1006.862339 Eh
Sum of electronic and thermal Free Energies -1006.926893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2638 -1.5331 1.3303 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8879 -74.6454 -88.6948 12.3598 11.7639 -6.4412

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