GENERAL INFO

Title: 000232306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O
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: -738.095362119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7550 -6.7700 1.7093 13.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5992 -85.3233 -96.7170 -17.1744 3.8492 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -738.095352504 Eh
Zero-point correction 0.250865 Eh
Thermal correction to Energy 0.267092 Eh
Thermal correction to Enthalpy 0.268037 Eh
Thermal correction to Gibbs Free Energy 0.205728 Eh
Sum of electronic and zero-point Energies -737.844488 Eh
Sum of electronic and thermal Energies -737.828260 Eh
Sum of electronic and thermal Enthalpies -737.827316 Eh
Sum of electronic and thermal Free Energies -737.889625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7591 6.7656 -1.6990 13.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9038 -86.5135 -96.5647 19.3298 -4.2512 -0.5264

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