GENERAL INFO

Title: 000076110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -906.422148943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9389 0.4778 -0.3255 2.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3136 -125.8979 -116.1542 -1.3385 -4.5524 -9.0888

JOB |

Energies

Energy Value Units
SCF Done: -906.422153560 Eh
Zero-point correction 0.274756 Eh
Thermal correction to Energy 0.293281 Eh
Thermal correction to Enthalpy 0.294225 Eh
Thermal correction to Gibbs Free Energy 0.225397 Eh
Sum of electronic and zero-point Energies -906.147398 Eh
Sum of electronic and thermal Energies -906.128873 Eh
Sum of electronic and thermal Enthalpies -906.127929 Eh
Sum of electronic and thermal Free Energies -906.196756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9006 -0.4542 -0.5968 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8287 -131.1191 -110.9238 -2.1704 3.3542 3.0629

Report data Creative Commons License
This HTML file Creative Commons License