GENERAL INFO

Title: 000002243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 6 O 10 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: -1964.87042412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4939 -1.1242 -1.0566 5.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0129 -181.0569 -186.1119 -3.6381 11.9243 -6.4105

JOB |

Energies

Energy Value Units
SCF Done: -1964.87053812 Eh
Zero-point correction 0.360040 Eh
Thermal correction to Energy 0.391583 Eh
Thermal correction to Enthalpy 0.392527 Eh
Thermal correction to Gibbs Free Energy 0.294499 Eh
Sum of electronic and zero-point Energies -1964.510499 Eh
Sum of electronic and thermal Energies -1964.478955 Eh
Sum of electronic and thermal Enthalpies -1964.478011 Eh
Sum of electronic and thermal Free Energies -1964.576039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3244 1.4490 -1.4525 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9837 -180.9400 -185.3276 -6.0244 -10.7466 5.4613

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