GENERAL INFO

Title: 000221035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O7
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: -1399.94646506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -5.9780 0.0191 5.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3176 -183.3725 -186.4804 0.0544 -22.4601 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1399.94646302 Eh
Zero-point correction 0.295375 Eh
Thermal correction to Energy 0.320232 Eh
Thermal correction to Enthalpy 0.321176 Eh
Thermal correction to Gibbs Free Energy 0.237410 Eh
Sum of electronic and zero-point Energies -1399.651088 Eh
Sum of electronic and thermal Energies -1399.626231 Eh
Sum of electronic and thermal Enthalpies -1399.625287 Eh
Sum of electronic and thermal Free Energies -1399.709053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0258 5.9779 5.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5880 -186.2098 -184.7399 -23.0952 -0.0930 -0.0031

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