GENERAL INFO

Title: 000195742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118495
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: -547.103288685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0518 0.3765 -3.8583 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0829 -64.3926 -56.4350 10.6891 9.6803 1.7179

JOB |

Energies

Energy Value Units
SCF Done: -547.103273925 Eh
Zero-point correction 0.148181 Eh
Thermal correction to Energy 0.159533 Eh
Thermal correction to Enthalpy 0.160477 Eh
Thermal correction to Gibbs Free Energy 0.109276 Eh
Sum of electronic and zero-point Energies -546.955093 Eh
Sum of electronic and thermal Energies -546.943741 Eh
Sum of electronic and thermal Enthalpies -546.942797 Eh
Sum of electronic and thermal Free Energies -546.993998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 0.0480 -3.9039 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1752 -62.5105 -57.7991 12.5544 8.3743 2.9290

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