GENERAL INFO

Title: 000035513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 6 O 2
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: -905.317438296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3302 -0.4620 -4.5851 5.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1177 -108.6852 -105.8089 -1.8495 9.0795 1.4979

JOB |

Energies

Energy Value Units
SCF Done: -905.317425370 Eh
Zero-point correction 0.253772 Eh
Thermal correction to Energy 0.271694 Eh
Thermal correction to Enthalpy 0.272638 Eh
Thermal correction to Gibbs Free Energy 0.208032 Eh
Sum of electronic and zero-point Energies -905.063653 Eh
Sum of electronic and thermal Energies -905.045731 Eh
Sum of electronic and thermal Enthalpies -905.044787 Eh
Sum of electronic and thermal Free Energies -905.109393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5672 4.4778 0.1636 5.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5062 -104.0052 -109.5823 -7.5180 -4.6618 -2.5055

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