GENERAL INFO

Title: 000092891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 O 3
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: -547.129896808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 4.3013 -0.3150 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4786 -51.0057 -59.2101 9.8827 -1.8100 -4.1923

JOB |

Energies

Energy Value Units
SCF Done: -547.129911776 Eh
Zero-point correction 0.148115 Eh
Thermal correction to Energy 0.159485 Eh
Thermal correction to Enthalpy 0.160429 Eh
Thermal correction to Gibbs Free Energy 0.109857 Eh
Sum of electronic and zero-point Energies -546.981796 Eh
Sum of electronic and thermal Energies -546.970427 Eh
Sum of electronic and thermal Enthalpies -546.969483 Eh
Sum of electronic and thermal Free Energies -547.020054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 -4.3076 -0.2175 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2794 -49.9291 -60.2014 -10.3859 0.9662 -2.2779

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