GENERAL INFO

Title: 000152825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 10 O 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: -818.175379635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -0.3244 1.2396 1.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0189 -100.8703 -91.2776 0.1312 -4.3176 -4.0193

JOB |

Energies

Energy Value Units
SCF Done: -818.175382665 Eh
Zero-point correction 0.195084 Eh
Thermal correction to Energy 0.210041 Eh
Thermal correction to Enthalpy 0.210986 Eh
Thermal correction to Gibbs Free Energy 0.154456 Eh
Sum of electronic and zero-point Energies -817.980298 Eh
Sum of electronic and thermal Energies -817.965341 Eh
Sum of electronic and thermal Enthalpies -817.964397 Eh
Sum of electronic and thermal Free Energies -818.020927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 0.3116 1.2654 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6578 -101.0428 -91.3342 -0.2196 3.5120 3.7369

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