GENERAL INFO

Title: 000284753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7N5O
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: -466.865915819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0029 -1.1332 0.2710 1.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2549 -57.0608 -52.9688 18.4572 -2.3298 -1.2953

JOB |

Energies

Energy Value Units
SCF Done: -466.865917585 Eh
Zero-point correction 0.121772 Eh
Thermal correction to Energy 0.130317 Eh
Thermal correction to Enthalpy 0.131261 Eh
Thermal correction to Gibbs Free Energy 0.088122 Eh
Sum of electronic and zero-point Energies -466.744145 Eh
Sum of electronic and thermal Energies -466.735601 Eh
Sum of electronic and thermal Enthalpies -466.734657 Eh
Sum of electronic and thermal Free Energies -466.777795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9967 1.1704 0.0173 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3979 -56.2497 -53.4522 18.8093 -1.1397 1.2427

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