GENERAL INFO

Title: 000222151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O
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: -702.345782758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 0.9718 -0.5385 1.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1129 -87.4920 -96.6411 2.2684 -1.9263 -6.6884

JOB |

Energies

Energy Value Units
SCF Done: -702.345774681 Eh
Zero-point correction 0.205365 Eh
Thermal correction to Energy 0.218520 Eh
Thermal correction to Enthalpy 0.219464 Eh
Thermal correction to Gibbs Free Energy 0.163935 Eh
Sum of electronic and zero-point Energies -702.140410 Eh
Sum of electronic and thermal Energies -702.127254 Eh
Sum of electronic and thermal Enthalpies -702.126310 Eh
Sum of electronic and thermal Free Energies -702.181840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 1.1038 0.0154 1.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8456 -84.2668 -100.1831 -2.3003 -0.0160 -0.0855

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