GENERAL INFO

Title: 000266223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O3
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: -871.133943689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1712 -1.9992 -0.2594 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0909 -108.3223 -101.5518 -7.7836 2.0731 -3.5184

JOB |

Energies

Energy Value Units
SCF Done: -871.133948858 Eh
Zero-point correction 0.249846 Eh
Thermal correction to Energy 0.266185 Eh
Thermal correction to Enthalpy 0.267129 Eh
Thermal correction to Gibbs Free Energy 0.203655 Eh
Sum of electronic and zero-point Energies -870.884103 Eh
Sum of electronic and thermal Energies -870.867764 Eh
Sum of electronic and thermal Enthalpies -870.866819 Eh
Sum of electronic and thermal Free Energies -870.930294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2336 1.8800 0.0724 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4305 -108.7523 -101.3015 7.4126 -2.5119 -3.8403

Report data Creative Commons License
This HTML file Creative Commons License