GENERAL INFO

Title: 000227533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O
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: -890.288206476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9393 -12.0707 3.2363 12.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9120 -121.9803 -121.7831 -27.7370 6.5939 1.1170

JOB |

Energies

Energy Value Units
SCF Done: -890.288252390 Eh
Zero-point correction 0.272752 Eh
Thermal correction to Energy 0.290571 Eh
Thermal correction to Enthalpy 0.291515 Eh
Thermal correction to Gibbs Free Energy 0.226654 Eh
Sum of electronic and zero-point Energies -890.015500 Eh
Sum of electronic and thermal Energies -889.997681 Eh
Sum of electronic and thermal Enthalpies -889.996737 Eh
Sum of electronic and thermal Free Energies -890.061598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1856 -12.4364 -0.0240 12.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9224 -122.4309 -121.2429 27.4816 0.6915 1.7517

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