GENERAL INFO

Title: 000085341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -569.150935913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8732 0.3132 -0.6754 2.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4795 -75.7341 -64.6028 -13.2467 -4.1654 0.8606

JOB |

Energies

Energy Value Units
SCF Done: -569.150928660 Eh
Zero-point correction 0.163971 Eh
Thermal correction to Energy 0.175044 Eh
Thermal correction to Enthalpy 0.175988 Eh
Thermal correction to Gibbs Free Energy 0.127488 Eh
Sum of electronic and zero-point Energies -568.986958 Eh
Sum of electronic and thermal Energies -568.975885 Eh
Sum of electronic and thermal Enthalpies -568.974941 Eh
Sum of electronic and thermal Free Energies -569.023440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8869 0.2640 -0.6583 2.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6142 -76.6845 -64.5543 -12.2022 -4.6667 0.4153

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