GENERAL INFO

Title: 000100347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1113.40531720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0992 -3.0607 -0.0303 7.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5960 -152.8631 -123.1010 -17.6510 -1.9790 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -1113.40537355 Eh
Zero-point correction 0.257256 Eh
Thermal correction to Energy 0.276454 Eh
Thermal correction to Enthalpy 0.277398 Eh
Thermal correction to Gibbs Free Energy 0.208957 Eh
Sum of electronic and zero-point Energies -1113.148117 Eh
Sum of electronic and thermal Energies -1113.128920 Eh
Sum of electronic and thermal Enthalpies -1113.127976 Eh
Sum of electronic and thermal Free Energies -1113.196417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1014 3.0541 -0.1131 7.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6547 -151.9723 -123.9154 17.8984 0.4677 5.9006

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