GENERAL INFO

Title: 000072973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45178
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: -586.274951122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2694 0.4511 0.7262 1.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7612 -67.1606 -64.8474 -3.7562 7.4286 2.7611

JOB |

Energies

Energy Value Units
SCF Done: -586.274930140 Eh
Zero-point correction 0.173957 Eh
Thermal correction to Energy 0.186742 Eh
Thermal correction to Enthalpy 0.187686 Eh
Thermal correction to Gibbs Free Energy 0.132575 Eh
Sum of electronic and zero-point Energies -586.100973 Eh
Sum of electronic and thermal Energies -586.088188 Eh
Sum of electronic and thermal Enthalpies -586.087244 Eh
Sum of electronic and thermal Free Energies -586.142355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2906 0.4420 -0.6938 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7385 -67.9114 -65.0551 3.8579 6.7925 -3.0904

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