GENERAL INFO

Title: 000127493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -607.164908753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5623 -3.0076 2.1557 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4171 -63.2196 -71.8944 0.6996 1.9094 -4.7943

JOB |

Energies

Energy Value Units
SCF Done: -607.164904464 Eh
Zero-point correction 0.169875 Eh
Thermal correction to Energy 0.182001 Eh
Thermal correction to Enthalpy 0.182945 Eh
Thermal correction to Gibbs Free Energy 0.131929 Eh
Sum of electronic and zero-point Energies -606.995029 Eh
Sum of electronic and thermal Energies -606.982903 Eh
Sum of electronic and thermal Enthalpies -606.981959 Eh
Sum of electronic and thermal Free Energies -607.032976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4502 -3.0104 -2.1778 3.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1479 -63.2754 -72.4320 -0.5015 2.2913 4.6224

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