GENERAL INFO

Title: 000069844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -433.669237094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1169 -8.9930 -0.0177 10.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0602 -55.8113 -55.0931 -3.8996 -0.0141 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -433.669242766 Eh
Zero-point correction 0.122086 Eh
Thermal correction to Energy 0.131236 Eh
Thermal correction to Enthalpy 0.132180 Eh
Thermal correction to Gibbs Free Energy 0.087700 Eh
Sum of electronic and zero-point Energies -433.547157 Eh
Sum of electronic and thermal Energies -433.538007 Eh
Sum of electronic and thermal Enthalpies -433.537063 Eh
Sum of electronic and thermal Free Energies -433.581543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 -9.9573 0.0064 10.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0816 -58.2344 -55.0929 0.5320 -0.0162 -0.0057

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