GENERAL INFO

Title: 000039981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 1 O 8 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: -1231.36792489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1777 -2.2219 -4.3477 6.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8563 -98.2277 -103.5538 0.0476 0.2618 4.7638

JOB |

Energies

Energy Value Units
SCF Done: -1231.36793923 Eh
Zero-point correction 0.178219 Eh
Thermal correction to Energy 0.196287 Eh
Thermal correction to Enthalpy 0.197231 Eh
Thermal correction to Gibbs Free Energy 0.128059 Eh
Sum of electronic and zero-point Energies -1231.189720 Eh
Sum of electronic and thermal Energies -1231.171653 Eh
Sum of electronic and thermal Enthalpies -1231.170709 Eh
Sum of electronic and thermal Free Energies -1231.239880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 -2.0683 -4.3470 6.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1683 -97.8871 -104.6630 -1.1526 -1.2430 3.9573

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