GENERAL INFO

Title: 000067049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5
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: -429.851197632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -4.7807 0.8573 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6055 -47.3628 -55.6588 -0.0217 -0.5776 -0.2229

JOB |

Energies

Energy Value Units
SCF Done: -429.851201288 Eh
Zero-point correction 0.125341 Eh
Thermal correction to Energy 0.133723 Eh
Thermal correction to Enthalpy 0.134667 Eh
Thermal correction to Gibbs Free Energy 0.093098 Eh
Sum of electronic and zero-point Energies -429.725860 Eh
Sum of electronic and thermal Energies -429.717479 Eh
Sum of electronic and thermal Enthalpies -429.716534 Eh
Sum of electronic and thermal Free Energies -429.758103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -4.8278 0.5465 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5845 -49.0326 -55.6642 0.0368 -0.0262 0.3345

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