GENERAL INFO

Title: 000273415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O6
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: -1251.02348044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7233 -2.7085 0.8874 8.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1256 -144.7136 -138.3439 10.5069 5.3355 2.0523

JOB |

Energies

Energy Value Units
SCF Done: -1251.02344356 Eh
Zero-point correction 0.323281 Eh
Thermal correction to Energy 0.348737 Eh
Thermal correction to Enthalpy 0.349681 Eh
Thermal correction to Gibbs Free Energy 0.264591 Eh
Sum of electronic and zero-point Energies -1250.700163 Eh
Sum of electronic and thermal Energies -1250.674707 Eh
Sum of electronic and thermal Enthalpies -1250.673763 Eh
Sum of electronic and thermal Free Energies -1250.758853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7061 -2.8722 0.3897 8.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2774 -143.1465 -138.3659 9.2153 -2.0649 3.2304

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