GENERAL INFO

Title: 000253714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158144
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: -889.123156100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 -0.0331 0.0036 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8303 -126.9247 -108.7282 15.2810 -5.1174 -2.1905

JOB |

Energies

Energy Value Units
SCF Done: -889.123165183 Eh
Zero-point correction 0.252824 Eh
Thermal correction to Energy 0.269830 Eh
Thermal correction to Enthalpy 0.270774 Eh
Thermal correction to Gibbs Free Energy 0.204568 Eh
Sum of electronic and zero-point Energies -888.870341 Eh
Sum of electronic and thermal Energies -888.853335 Eh
Sum of electronic and thermal Enthalpies -888.852391 Eh
Sum of electronic and thermal Free Energies -888.918597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0955 0.0213 0.0406 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4635 -126.5121 -109.1218 15.5610 4.2685 2.7422

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