GENERAL INFO

Title: 000096312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -1076.70668382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2171 4.7922 -1.2009 5.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1080 -124.1026 -130.2652 4.8200 12.6026 -9.3056

JOB |

Energies

Energy Value Units
SCF Done: -1076.70665825 Eh
Zero-point correction 0.274095 Eh
Thermal correction to Energy 0.294158 Eh
Thermal correction to Enthalpy 0.295102 Eh
Thermal correction to Gibbs Free Energy 0.224308 Eh
Sum of electronic and zero-point Energies -1076.432564 Eh
Sum of electronic and thermal Energies -1076.412500 Eh
Sum of electronic and thermal Enthalpies -1076.411556 Eh
Sum of electronic and thermal Free Energies -1076.482351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2993 4.7947 -1.0221 5.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9194 -123.7438 -131.3023 2.8945 11.8457 -9.5545

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