GENERAL INFO

Title: 000261611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12NO6P
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: -1082.11941716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7924 -7.8898 -1.3298 8.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0400 -93.4567 -93.3361 -1.8116 -2.5527 -0.0382

JOB |

Energies

Energy Value Units
SCF Done: -1082.11938409 Eh
Zero-point correction 0.193264 Eh
Thermal correction to Energy 0.209044 Eh
Thermal correction to Enthalpy 0.209988 Eh
Thermal correction to Gibbs Free Energy 0.148733 Eh
Sum of electronic and zero-point Energies -1081.926120 Eh
Sum of electronic and thermal Energies -1081.910340 Eh
Sum of electronic and thermal Enthalpies -1081.909396 Eh
Sum of electronic and thermal Free Energies -1081.970651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4387 7.6341 -2.6225 8.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4526 -94.7808 -93.3235 -2.1628 3.3750 0.5327

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