GENERAL INFO

Title: 000125498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.204594606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8080 3.9331 0.6129 5.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2094 -89.8186 -73.3592 8.4769 3.4975 -1.2847

JOB |

Energies

Energy Value Units
SCF Done: -645.204595917 Eh
Zero-point correction 0.175983 Eh
Thermal correction to Energy 0.188443 Eh
Thermal correction to Enthalpy 0.189387 Eh
Thermal correction to Gibbs Free Energy 0.137137 Eh
Sum of electronic and zero-point Energies -645.028613 Eh
Sum of electronic and thermal Energies -645.016153 Eh
Sum of electronic and thermal Enthalpies -645.015209 Eh
Sum of electronic and thermal Free Energies -645.067459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7480 3.9334 0.9087 5.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4644 -89.7834 -73.5539 8.2795 4.0843 -2.3404

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