GENERAL INFO

Title: 000070488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5 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: -504.994906973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6856 -9.7971 -0.0020 9.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8808 -57.0455 -63.4147 0.6145 -0.0135 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -504.994908295 Eh
Zero-point correction 0.126134 Eh
Thermal correction to Energy 0.135233 Eh
Thermal correction to Enthalpy 0.136177 Eh
Thermal correction to Gibbs Free Energy 0.092431 Eh
Sum of electronic and zero-point Energies -504.868774 Eh
Sum of electronic and thermal Energies -504.859676 Eh
Sum of electronic and thermal Enthalpies -504.858732 Eh
Sum of electronic and thermal Free Energies -504.902478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1147 9.7134 0.0021 9.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9219 -58.6160 -63.4147 -1.5997 0.0143 0.0160

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