GENERAL INFO

Title: 000256954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O5
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: -833.499117152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3431 0.9185 1.3590 7.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5828 -92.5550 -94.9589 -13.2100 -8.5469 -1.5158

JOB |

Energies

Energy Value Units
SCF Done: -833.499150974 Eh
Zero-point correction 0.188258 Eh
Thermal correction to Energy 0.204130 Eh
Thermal correction to Enthalpy 0.205074 Eh
Thermal correction to Gibbs Free Energy 0.143188 Eh
Sum of electronic and zero-point Energies -833.310893 Eh
Sum of electronic and thermal Energies -833.295021 Eh
Sum of electronic and thermal Enthalpies -833.294077 Eh
Sum of electronic and thermal Free Energies -833.355963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4792 0.8269 0.0356 7.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1312 -91.7167 -92.8782 -15.9641 0.1493 -0.0292

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