GENERAL INFO

Title: 000206723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.807142630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 -3.9639 -2.2544 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9466 -86.2864 -88.6349 6.3313 3.2218 -0.4587

JOB |

Energies

Energy Value Units
SCF Done: -662.807136039 Eh
Zero-point correction 0.242838 Eh
Thermal correction to Energy 0.259029 Eh
Thermal correction to Enthalpy 0.259973 Eh
Thermal correction to Gibbs Free Energy 0.197365 Eh
Sum of electronic and zero-point Energies -662.564298 Eh
Sum of electronic and thermal Energies -662.548107 Eh
Sum of electronic and thermal Enthalpies -662.547163 Eh
Sum of electronic and thermal Free Energies -662.609771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9123 4.1223 2.0768 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1445 -87.2989 -88.2083 -6.0330 -2.9451 -0.3960

Report data Creative Commons License
This HTML file Creative Commons License