GENERAL INFO

Title: 000088206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 3
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: -586.338943343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 3.6826 2.1506 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8824 -66.6562 -67.6306 -0.0056 -0.0008 1.6848

JOB |

Energies

Energy Value Units
SCF Done: -586.338945679 Eh
Zero-point correction 0.179193 Eh
Thermal correction to Energy 0.190261 Eh
Thermal correction to Enthalpy 0.191205 Eh
Thermal correction to Gibbs Free Energy 0.141645 Eh
Sum of electronic and zero-point Energies -586.159752 Eh
Sum of electronic and thermal Energies -586.148685 Eh
Sum of electronic and thermal Enthalpies -586.147741 Eh
Sum of electronic and thermal Free Energies -586.197301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.7512 -2.0286 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8819 -66.6491 -67.5029 0.0040 0.0006 -1.8409

Report data Creative Commons License
This HTML file Creative Commons License