GENERAL INFO

Title: 000093336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -737.499593324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5403 1.6952 2.4034 6.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8166 -93.4460 -79.9426 6.5333 -2.9011 2.1419

JOB |

Energies

Energy Value Units
SCF Done: -737.499601649 Eh
Zero-point correction 0.190132 Eh
Thermal correction to Energy 0.204337 Eh
Thermal correction to Enthalpy 0.205281 Eh
Thermal correction to Gibbs Free Energy 0.148228 Eh
Sum of electronic and zero-point Energies -737.309469 Eh
Sum of electronic and thermal Energies -737.295264 Eh
Sum of electronic and thermal Enthalpies -737.294320 Eh
Sum of electronic and thermal Free Energies -737.351373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4215 1.8325 2.5674 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1314 -93.5995 -79.9803 6.4416 -2.7256 2.1345

Report data Creative Commons License
This HTML file Creative Commons License