GENERAL INFO

Title: 000094136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1529.52141614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 -2.9379 -3.9278 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2391 -147.3910 -139.0605 -11.9062 -6.2632 -3.1079

JOB |

Energies

Energy Value Units
SCF Done: -1529.52134862 Eh
Zero-point correction 0.264975 Eh
Thermal correction to Energy 0.287747 Eh
Thermal correction to Enthalpy 0.288691 Eh
Thermal correction to Gibbs Free Energy 0.209646 Eh
Sum of electronic and zero-point Energies -1529.256374 Eh
Sum of electronic and thermal Energies -1529.233602 Eh
Sum of electronic and thermal Enthalpies -1529.232657 Eh
Sum of electronic and thermal Free Energies -1529.311702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 -3.3522 3.4918 4.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9384 -150.5104 -139.3307 10.1290 -3.1123 3.4305

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