GENERAL INFO

Title: 000154015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 2
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: -509.930422958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3650 -0.0060 3.0892 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6380 -53.8454 -59.6647 -9.2484 0.7571 3.0636

JOB |

Energies

Energy Value Units
SCF Done: -509.930420492 Eh
Zero-point correction 0.145581 Eh
Thermal correction to Energy 0.157194 Eh
Thermal correction to Enthalpy 0.158139 Eh
Thermal correction to Gibbs Free Energy 0.106069 Eh
Sum of electronic and zero-point Energies -509.784839 Eh
Sum of electronic and thermal Energies -509.773226 Eh
Sum of electronic and thermal Enthalpies -509.772282 Eh
Sum of electronic and thermal Free Energies -509.824352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 0.1127 3.0975 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5390 -54.1138 -59.9908 -9.5744 0.4874 2.8412

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