GENERAL INFO

Title: 000077746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 4
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: -889.726691127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5527 -1.5699 0.0071 9.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9850 -105.1372 -102.7497 13.3708 0.0213 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -889.726698788 Eh
Zero-point correction 0.212892 Eh
Thermal correction to Energy 0.229104 Eh
Thermal correction to Enthalpy 0.230048 Eh
Thermal correction to Gibbs Free Energy 0.167492 Eh
Sum of electronic and zero-point Energies -889.513806 Eh
Sum of electronic and thermal Energies -889.497595 Eh
Sum of electronic and thermal Enthalpies -889.496651 Eh
Sum of electronic and thermal Free Energies -889.559207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5904 -1.3206 0.0028 9.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8770 -105.9631 -102.7497 13.2526 0.0107 -0.0045

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