GENERAL INFO

Title: 000047608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 1
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: -890.262159309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 -7.1613 3.1439 7.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4189 -106.4905 -111.0917 -9.8599 6.7633 3.5954

JOB |

Energies

Energy Value Units
SCF Done: -890.262110332 Eh
Zero-point correction 0.276005 Eh
Thermal correction to Energy 0.293249 Eh
Thermal correction to Enthalpy 0.294193 Eh
Thermal correction to Gibbs Free Energy 0.229621 Eh
Sum of electronic and zero-point Energies -889.986105 Eh
Sum of electronic and thermal Energies -889.968862 Eh
Sum of electronic and thermal Enthalpies -889.967918 Eh
Sum of electronic and thermal Free Energies -890.032489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1976 7.3561 -2.5066 7.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2949 -108.4957 -110.7881 9.9033 -5.9369 4.3641

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