GENERAL INFO

Title: 000070557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -797.253878595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 1.9217 -0.4604 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9701 -103.0593 -100.6611 -2.2209 -0.1846 -1.5805

JOB |

Energies

Energy Value Units
SCF Done: -797.253867250 Eh
Zero-point correction 0.267613 Eh
Thermal correction to Energy 0.284965 Eh
Thermal correction to Enthalpy 0.285909 Eh
Thermal correction to Gibbs Free Energy 0.221143 Eh
Sum of electronic and zero-point Energies -796.986254 Eh
Sum of electronic and thermal Energies -796.968903 Eh
Sum of electronic and thermal Enthalpies -796.967958 Eh
Sum of electronic and thermal Free Energies -797.032725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4725 -2.0528 -0.3250 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8074 -102.6053 -100.8434 -2.1614 0.3274 1.7462

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