GENERAL INFO

Title: 000243158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.676766227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9999 -7.2453 -2.6090 10.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5529 -89.4309 -92.3354 28.4589 4.9831 -2.5915

JOB |

Energies

Energy Value Units
SCF Done: -719.676758153 Eh
Zero-point correction 0.219854 Eh
Thermal correction to Energy 0.233273 Eh
Thermal correction to Enthalpy 0.234217 Eh
Thermal correction to Gibbs Free Energy 0.178792 Eh
Sum of electronic and zero-point Energies -719.456904 Eh
Sum of electronic and thermal Energies -719.443485 Eh
Sum of electronic and thermal Enthalpies -719.442541 Eh
Sum of electronic and thermal Free Energies -719.497966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0996 -7.5974 0.4129 10.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8223 -90.7072 -91.0259 28.3757 -6.6138 -0.8530

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