GENERAL INFO

Title: 000252222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N5O
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: -465.722160412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8606 6.9917 -0.0005 7.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0591 -45.7135 -54.3319 -11.5644 0.0071 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -465.722159157 Eh
Zero-point correction 0.100184 Eh
Thermal correction to Energy 0.107710 Eh
Thermal correction to Enthalpy 0.108654 Eh
Thermal correction to Gibbs Free Energy 0.067393 Eh
Sum of electronic and zero-point Energies -465.621975 Eh
Sum of electronic and thermal Energies -465.614449 Eh
Sum of electronic and thermal Enthalpies -465.613505 Eh
Sum of electronic and thermal Free Energies -465.654766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0889 -6.8939 0.0005 7.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8720 -47.2272 -54.3319 10.7741 -0.0070 -0.0001

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