GENERAL INFO

Title: 000133387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 6 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: -981.314274392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1057 -4.6989 0.1510 5.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3614 -111.7193 -134.5345 -43.6916 0.9807 0.3879

JOB |

Energies

Energy Value Units
SCF Done: -981.314291534 Eh
Zero-point correction 0.255567 Eh
Thermal correction to Energy 0.273117 Eh
Thermal correction to Enthalpy 0.274061 Eh
Thermal correction to Gibbs Free Energy 0.209394 Eh
Sum of electronic and zero-point Energies -981.058724 Eh
Sum of electronic and thermal Energies -981.041174 Eh
Sum of electronic and thermal Enthalpies -981.040230 Eh
Sum of electronic and thermal Free Energies -981.104898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 4.7611 -0.0386 5.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0335 -113.5171 -134.5053 43.4419 -0.1985 0.1029

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