GENERAL INFO

Title: 000101013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81103
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: -833.499886739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3374 -3.4229 -1.1840 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2911 -85.2823 -93.0126 21.4902 -8.4142 2.9194

JOB |

Energies

Energy Value Units
SCF Done: -833.499892043 Eh
Zero-point correction 0.189230 Eh
Thermal correction to Energy 0.204852 Eh
Thermal correction to Enthalpy 0.205796 Eh
Thermal correction to Gibbs Free Energy 0.145842 Eh
Sum of electronic and zero-point Energies -833.310662 Eh
Sum of electronic and thermal Energies -833.295040 Eh
Sum of electronic and thermal Enthalpies -833.294096 Eh
Sum of electronic and thermal Free Energies -833.354050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4200 3.3788 1.1440 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7708 -85.3847 -93.9460 -21.5961 7.5233 3.8387

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