GENERAL INFO

Title: 000252422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154296
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: -965.508334198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7947 -4.2414 2.1107 5.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5879 -124.5669 -122.2489 -10.9314 7.6414 -2.1167

JOB |

Energies

Energy Value Units
SCF Done: -965.508311522 Eh
Zero-point correction 0.280375 Eh
Thermal correction to Energy 0.299170 Eh
Thermal correction to Enthalpy 0.300114 Eh
Thermal correction to Gibbs Free Energy 0.230621 Eh
Sum of electronic and zero-point Energies -965.227936 Eh
Sum of electronic and thermal Energies -965.209142 Eh
Sum of electronic and thermal Enthalpies -965.208197 Eh
Sum of electronic and thermal Free Energies -965.277691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0720 -3.6230 -2.7735 5.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7856 -126.8129 -121.2965 10.4715 9.4607 1.1099

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