GENERAL INFO

Title: 000001262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 4 O 7 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: -1513.49649753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2972 2.0662 4.4600 12.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9020 -125.3267 -140.4114 -21.4745 9.6220 -8.3168

JOB |

Energies

Energy Value Units
SCF Done: -1513.49643213 Eh
Zero-point correction 0.278467 Eh
Thermal correction to Energy 0.300916 Eh
Thermal correction to Enthalpy 0.301860 Eh
Thermal correction to Gibbs Free Energy 0.225052 Eh
Sum of electronic and zero-point Energies -1513.217965 Eh
Sum of electronic and thermal Energies -1513.195516 Eh
Sum of electronic and thermal Enthalpies -1513.194572 Eh
Sum of electronic and thermal Free Energies -1513.271380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2944 2.2598 -4.3745 12.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0450 -125.7364 -141.3256 24.0052 8.4060 5.7719

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