GENERAL INFO

Title: 000072988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 O 3
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: -1132.79864728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0706 3.9486 2.7364 13.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4263 -123.3941 -140.4594 -7.8388 19.4135 -7.5791

JOB |

Energies

Energy Value Units
SCF Done: -1132.79861553 Eh
Zero-point correction 0.283893 Eh
Thermal correction to Energy 0.304533 Eh
Thermal correction to Enthalpy 0.305478 Eh
Thermal correction to Gibbs Free Energy 0.232048 Eh
Sum of electronic and zero-point Energies -1132.514723 Eh
Sum of electronic and thermal Energies -1132.494082 Eh
Sum of electronic and thermal Enthalpies -1132.493138 Eh
Sum of electronic and thermal Free Energies -1132.566567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3204 3.3308 -2.3247 13.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1476 -121.7569 -142.9869 8.2171 17.2864 7.1123

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