GENERAL INFO

Title: 000096841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 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: -791.629830938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0456 8.1482 0.4769 8.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1777 -80.2515 -88.3726 -17.0286 -1.3078 3.8190

JOB |

Energies

Energy Value Units
SCF Done: -791.629833006 Eh
Zero-point correction 0.185033 Eh
Thermal correction to Energy 0.199797 Eh
Thermal correction to Enthalpy 0.200742 Eh
Thermal correction to Gibbs Free Energy 0.143607 Eh
Sum of electronic and zero-point Energies -791.444800 Eh
Sum of electronic and thermal Energies -791.430036 Eh
Sum of electronic and thermal Enthalpies -791.429091 Eh
Sum of electronic and thermal Free Energies -791.486226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6945 8.1123 -1.1926 8.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5657 -83.8255 -88.4121 17.7528 -3.6088 -2.1680

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