GENERAL INFO

Title: 000000216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 3 O 4 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: -1040.12402619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 1.7150 3.7761 5.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2969 -80.7736 -96.9213 1.4772 -14.4094 -2.6800

JOB |

Energies

Energy Value Units
SCF Done: -1040.12400818 Eh
Zero-point correction 0.173276 Eh
Thermal correction to Energy 0.188388 Eh
Thermal correction to Enthalpy 0.189332 Eh
Thermal correction to Gibbs Free Energy 0.130503 Eh
Sum of electronic and zero-point Energies -1039.950732 Eh
Sum of electronic and thermal Energies -1039.935620 Eh
Sum of electronic and thermal Enthalpies -1039.934676 Eh
Sum of electronic and thermal Free Energies -1039.993505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1977 0.7484 -4.0263 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9555 -80.0757 -97.4168 -4.6702 -12.1519 -0.2382

Report data Creative Commons License
This HTML file Creative Commons License