GENERAL INFO

Title: 000265590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N2O5P
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: -1214.48265127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5046 8.7603 0.1999 9.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3958 -119.9700 -110.6574 -10.4613 -2.1216 7.5169

JOB |

Energies

Energy Value Units
SCF Done: -1214.48257971 Eh
Zero-point correction 0.229744 Eh
Thermal correction to Energy 0.247349 Eh
Thermal correction to Enthalpy 0.248293 Eh
Thermal correction to Gibbs Free Energy 0.182074 Eh
Sum of electronic and zero-point Energies -1214.252836 Eh
Sum of electronic and thermal Energies -1214.235231 Eh
Sum of electronic and thermal Enthalpies -1214.234286 Eh
Sum of electronic and thermal Free Energies -1214.300505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 -7.6491 -4.2139 9.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8511 -122.6459 -106.8323 6.9210 6.1121 0.5451

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