GENERAL INFO

Title: 000291732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O4
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: -1116.94100962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2091 -0.4757 -1.0960 5.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3435 -142.4240 -140.6160 -3.3379 -12.8738 13.9063

JOB |

Energies

Energy Value Units
SCF Done: -1116.94096790 Eh
Zero-point correction 0.310816 Eh
Thermal correction to Energy 0.330785 Eh
Thermal correction to Enthalpy 0.331730 Eh
Thermal correction to Gibbs Free Energy 0.260607 Eh
Sum of electronic and zero-point Energies -1116.630152 Eh
Sum of electronic and thermal Energies -1116.610182 Eh
Sum of electronic and thermal Enthalpies -1116.609238 Eh
Sum of electronic and thermal Free Energies -1116.680361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1388 0.1327 -1.4619 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2489 -148.6703 -132.5176 13.7474 -6.3392 -9.1909

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