GENERAL INFO

Title: 000077730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55617
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: -833.412937143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9570 -0.5586 0.0511 5.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4158 -111.8424 -90.8771 12.3337 0.0680 0.0856

JOB |

Energies

Energy Value Units
SCF Done: -833.412934977 Eh
Zero-point correction 0.187324 Eh
Thermal correction to Energy 0.201440 Eh
Thermal correction to Enthalpy 0.202385 Eh
Thermal correction to Gibbs Free Energy 0.145820 Eh
Sum of electronic and zero-point Energies -833.225611 Eh
Sum of electronic and thermal Energies -833.211495 Eh
Sum of electronic and thermal Enthalpies -833.210550 Eh
Sum of electronic and thermal Free Energies -833.267115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9814 -0.1508 0.0020 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3880 -113.4651 -90.8758 11.3566 -0.0390 -0.0355

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