GENERAL INFO

Title: 000150321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -528.569449220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3814 -3.4822 -0.5143 6.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7295 -69.1478 -52.5887 -3.2536 -1.6969 -2.4062

JOB |

Energies

Energy Value Units
SCF Done: -528.569442708 Eh
Zero-point correction 0.111957 Eh
Thermal correction to Energy 0.121375 Eh
Thermal correction to Enthalpy 0.122319 Eh
Thermal correction to Gibbs Free Energy 0.076496 Eh
Sum of electronic and zero-point Energies -528.457486 Eh
Sum of electronic and thermal Energies -528.448068 Eh
Sum of electronic and thermal Enthalpies -528.447123 Eh
Sum of electronic and thermal Free Energies -528.492947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4643 -3.3499 -0.5192 6.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3426 -69.8570 -52.1817 -3.1999 0.1118 0.0462

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