GENERAL INFO

Title: 000043351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5
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: -739.009150994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3192 -0.7409 -0.2711 2.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5025 -123.7278 -103.8785 -0.3318 -3.3090 -3.5412

JOB |

Energies

Energy Value Units
SCF Done: -739.009178960 Eh
Zero-point correction 0.258379 Eh
Thermal correction to Energy 0.273484 Eh
Thermal correction to Enthalpy 0.274428 Eh
Thermal correction to Gibbs Free Energy 0.213934 Eh
Sum of electronic and zero-point Energies -738.750800 Eh
Sum of electronic and thermal Energies -738.735695 Eh
Sum of electronic and thermal Enthalpies -738.734751 Eh
Sum of electronic and thermal Free Energies -738.795244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2907 0.8307 0.2502 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9899 -124.1811 -103.5560 -0.6280 2.8844 -1.6263

Report data Creative Commons License
This HTML file Creative Commons License