GENERAL INFO

Title: 000225060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134911
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: -965.523350619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7654 3.3272 -1.0722 6.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2414 -120.7520 -119.3283 -3.2173 2.6265 4.1311

JOB |

Energies

Energy Value Units
SCF Done: -965.523331885 Eh
Zero-point correction 0.280639 Eh
Thermal correction to Energy 0.299672 Eh
Thermal correction to Enthalpy 0.300616 Eh
Thermal correction to Gibbs Free Energy 0.232275 Eh
Sum of electronic and zero-point Energies -965.242693 Eh
Sum of electronic and thermal Energies -965.223660 Eh
Sum of electronic and thermal Enthalpies -965.222716 Eh
Sum of electronic and thermal Free Energies -965.291057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0608 2.9419 -0.2601 6.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4354 -123.9672 -116.7441 4.0261 1.0606 -2.7036

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