GENERAL INFO

Title: 000238931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O
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: -889.060526167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1854 -6.8597 2.4871 10.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8861 -125.1049 -105.6240 -22.4032 2.3618 5.4717

JOB |

Energies

Energy Value Units
SCF Done: -889.060540786 Eh
Zero-point correction 0.252475 Eh
Thermal correction to Energy 0.268027 Eh
Thermal correction to Enthalpy 0.268972 Eh
Thermal correction to Gibbs Free Energy 0.207791 Eh
Sum of electronic and zero-point Energies -888.808066 Eh
Sum of electronic and thermal Energies -888.792513 Eh
Sum of electronic and thermal Enthalpies -888.791569 Eh
Sum of electronic and thermal Free Energies -888.852750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5192 4.5389 -3.0066 10.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1216 -114.1667 -108.0212 19.8187 -7.0669 5.9871

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