GENERAL INFO

Title: 000067701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -471.958013236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2332 0.5001 0.6325 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6336 -45.1656 -59.3005 -1.4435 5.3195 2.6862

JOB |

Energies

Energy Value Units
SCF Done: -471.958020001 Eh
Zero-point correction 0.142125 Eh
Thermal correction to Energy 0.152272 Eh
Thermal correction to Enthalpy 0.153216 Eh
Thermal correction to Gibbs Free Energy 0.105051 Eh
Sum of electronic and zero-point Energies -471.815895 Eh
Sum of electronic and thermal Energies -471.805748 Eh
Sum of electronic and thermal Enthalpies -471.804804 Eh
Sum of electronic and thermal Free Energies -471.852969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 -0.6869 0.4975 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1102 -44.9068 -59.4766 0.0912 -5.7707 1.6434

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