GENERAL INFO

Title: 000101420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -718.757948440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7903 1.6849 -0.5814 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4020 -86.4462 -88.1904 7.5594 -0.2311 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -718.757976753 Eh
Zero-point correction 0.212988 Eh
Thermal correction to Energy 0.226900 Eh
Thermal correction to Enthalpy 0.227844 Eh
Thermal correction to Gibbs Free Energy 0.171823 Eh
Sum of electronic and zero-point Energies -718.544989 Eh
Sum of electronic and thermal Energies -718.531077 Eh
Sum of electronic and thermal Enthalpies -718.530133 Eh
Sum of electronic and thermal Free Energies -718.586154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -1.8267 0.6495 3.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9884 -85.3743 -88.2267 -7.8043 0.4069 0.0155

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