GENERAL INFO

Title: 000262967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O2
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: -471.993772412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9394 -0.2512 -0.6111 3.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5999 -54.3277 -57.7457 13.9008 12.8677 -0.7999

JOB |

Energies

Energy Value Units
SCF Done: -471.993765698 Eh
Zero-point correction 0.143958 Eh
Thermal correction to Energy 0.154579 Eh
Thermal correction to Enthalpy 0.155524 Eh
Thermal correction to Gibbs Free Energy 0.106599 Eh
Sum of electronic and zero-point Energies -471.849807 Eh
Sum of electronic and thermal Energies -471.839186 Eh
Sum of electronic and thermal Enthalpies -471.838242 Eh
Sum of electronic and thermal Free Energies -471.887167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9744 0.4783 0.0096 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8395 -55.0572 -55.2532 19.4107 0.0120 -0.0115

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