GENERAL INFO

Title: 000130048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 5
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: -833.570741850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2818 5.7368 -1.4187 6.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2337 -97.7011 -87.3177 -12.5702 9.4212 -1.1289

JOB |

Energies

Energy Value Units
SCF Done: -833.570676714 Eh
Zero-point correction 0.191600 Eh
Thermal correction to Energy 0.206113 Eh
Thermal correction to Enthalpy 0.207058 Eh
Thermal correction to Gibbs Free Energy 0.147704 Eh
Sum of electronic and zero-point Energies -833.379077 Eh
Sum of electronic and thermal Energies -833.364563 Eh
Sum of electronic and thermal Enthalpies -833.363619 Eh
Sum of electronic and thermal Free Energies -833.422973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 5.0138 2.8385 6.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3623 -90.4434 -93.3266 -16.3592 -2.3575 -5.0338

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