GENERAL INFO

Title: 000253514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155703
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: -471.979029432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7868 -8.0182 -0.0039 8.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6251 -51.7754 -55.4054 8.6300 0.0057 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -471.979014129 Eh
Zero-point correction 0.142952 Eh
Thermal correction to Energy 0.152163 Eh
Thermal correction to Enthalpy 0.153107 Eh
Thermal correction to Gibbs Free Energy 0.105929 Eh
Sum of electronic and zero-point Energies -471.836063 Eh
Sum of electronic and thermal Energies -471.826852 Eh
Sum of electronic and thermal Enthalpies -471.825907 Eh
Sum of electronic and thermal Free Energies -471.873085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4052 -8.0465 0.0018 8.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8284 -52.9554 -55.4054 -8.0370 0.0040 -0.0025

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