GENERAL INFO

Title: 000097532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62971
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: -547.083821091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8765 0.8063 0.3332 3.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3871 -58.3191 -62.6043 2.5262 -5.2082 -0.9476

JOB |

Energies

Energy Value Units
SCF Done: -547.083866131 Eh
Zero-point correction 0.147857 Eh
Thermal correction to Energy 0.159260 Eh
Thermal correction to Enthalpy 0.160204 Eh
Thermal correction to Gibbs Free Energy 0.109800 Eh
Sum of electronic and zero-point Energies -546.936009 Eh
Sum of electronic and thermal Energies -546.924606 Eh
Sum of electronic and thermal Enthalpies -546.923662 Eh
Sum of electronic and thermal Free Energies -546.974067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9299 -0.6416 -0.1958 3.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9291 -60.7106 -60.0596 -1.2970 6.0743 2.0838

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