GENERAL INFO

Title: 000259542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O2
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: -965.448949741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2717 -0.4248 -0.3411 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9193 -113.1473 -125.8388 -4.5828 0.0134 -5.5022

JOB |

Energies

Energy Value Units
SCF Done: -965.448942568 Eh
Zero-point correction 0.278508 Eh
Thermal correction to Energy 0.297632 Eh
Thermal correction to Enthalpy 0.298576 Eh
Thermal correction to Gibbs Free Energy 0.229811 Eh
Sum of electronic and zero-point Energies -965.170435 Eh
Sum of electronic and thermal Energies -965.151310 Eh
Sum of electronic and thermal Enthalpies -965.150366 Eh
Sum of electronic and thermal Free Energies -965.219132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2772 -0.4530 -0.2049 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8574 -113.8632 -125.1634 -4.5910 -1.2774 -6.1690

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