GENERAL INFO

Title: 000188393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 3 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: -1533.29035622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6202 2.3156 -3.0824 7.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2442 -129.6053 -142.2167 -1.2875 -12.9889 -9.0649

JOB |

Energies

Energy Value Units
SCF Done: -1533.29036024 Eh
Zero-point correction 0.261023 Eh
Thermal correction to Energy 0.284167 Eh
Thermal correction to Enthalpy 0.285111 Eh
Thermal correction to Gibbs Free Energy 0.206770 Eh
Sum of electronic and zero-point Energies -1533.029337 Eh
Sum of electronic and thermal Energies -1533.006194 Eh
Sum of electronic and thermal Enthalpies -1533.005250 Eh
Sum of electronic and thermal Free Energies -1533.083591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5321 -2.5333 -3.0994 7.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0691 -130.6518 -141.5029 -4.3331 11.8988 9.7370

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