GENERAL INFO

Title: 000239626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N7O4
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: -1263.12204489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1257 -0.0773 0.0233 0.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1575 -149.5221 -144.1236 0.3650 -11.1493 -3.1650

JOB |

Energies

Energy Value Units
SCF Done: -1263.12204091 Eh
Zero-point correction 0.301948 Eh
Thermal correction to Energy 0.325872 Eh
Thermal correction to Enthalpy 0.326816 Eh
Thermal correction to Gibbs Free Energy 0.246074 Eh
Sum of electronic and zero-point Energies -1262.820093 Eh
Sum of electronic and thermal Energies -1262.796169 Eh
Sum of electronic and thermal Enthalpies -1262.795224 Eh
Sum of electronic and thermal Free Energies -1262.875967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 -0.0423 0.0568 0.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6831 -144.3732 -150.7714 -15.8349 -0.4039 0.1161

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