GENERAL INFO

Title: 000108792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.938094760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 -1.8612 -0.1082 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8046 -66.4227 -96.8455 5.5120 -2.4955 -0.2377

JOB |

Energies

Energy Value Units
SCF Done: -682.938088559 Eh
Zero-point correction 0.233140 Eh
Thermal correction to Energy 0.247066 Eh
Thermal correction to Enthalpy 0.248010 Eh
Thermal correction to Gibbs Free Energy 0.191459 Eh
Sum of electronic and zero-point Energies -682.704948 Eh
Sum of electronic and thermal Energies -682.691023 Eh
Sum of electronic and thermal Enthalpies -682.690079 Eh
Sum of electronic and thermal Free Energies -682.746630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6649 1.7167 -0.0041 1.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
25.1241 -66.9024 -96.9000 -0.3626 -0.0129 -0.0170

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