GENERAL INFO

Title: 000035029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26747
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: -797.145883931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4289 -0.4920 -0.0102 0.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2596 -101.8189 -99.0186 7.2852 -0.6380 2.0262

JOB |

Energies

Energy Value Units
SCF Done: -797.145883591 Eh
Zero-point correction 0.262841 Eh
Thermal correction to Energy 0.281322 Eh
Thermal correction to Enthalpy 0.282266 Eh
Thermal correction to Gibbs Free Energy 0.213115 Eh
Sum of electronic and zero-point Energies -796.883042 Eh
Sum of electronic and thermal Energies -796.864562 Eh
Sum of electronic and thermal Enthalpies -796.863618 Eh
Sum of electronic and thermal Free Energies -796.932769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 0.4896 0.0142 0.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1580 -101.9408 -98.9767 -7.1777 0.6021 1.9846

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