GENERAL INFO

Title: 000070269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -469.574544286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8743 1.8786 -0.0006 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2186 -52.3529 -51.2064 -2.4684 0.0036 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -469.574540195 Eh
Zero-point correction 0.099671 Eh
Thermal correction to Energy 0.107532 Eh
Thermal correction to Enthalpy 0.108476 Eh
Thermal correction to Gibbs Free Energy 0.067073 Eh
Sum of electronic and zero-point Energies -469.474869 Eh
Sum of electronic and thermal Energies -469.467009 Eh
Sum of electronic and thermal Enthalpies -469.466064 Eh
Sum of electronic and thermal Free Energies -469.507468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 -1.8601 0.0000 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1525 -52.4483 -51.2064 2.5911 -0.0011 -0.0008

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