GENERAL INFO

Title: 000018988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13166
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: -471.883138956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5490 -0.9995 1.6959 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2814 -57.3747 -52.1762 11.2778 1.1283 0.6111

JOB |

Energies

Energy Value Units
SCF Done: -471.883141200 Eh
Zero-point correction 0.140730 Eh
Thermal correction to Energy 0.151288 Eh
Thermal correction to Enthalpy 0.152233 Eh
Thermal correction to Gibbs Free Energy 0.104812 Eh
Sum of electronic and zero-point Energies -471.742411 Eh
Sum of electronic and thermal Energies -471.731853 Eh
Sum of electronic and thermal Enthalpies -471.730909 Eh
Sum of electronic and thermal Free Energies -471.778329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5318 -0.9804 1.7328 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2405 -59.2852 -52.5604 10.4422 2.4842 -0.7576

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