GENERAL INFO

Title: 000107710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -702.342709948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9579 -2.0191 3.3827 7.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3990 -86.6506 -87.0780 7.3436 -6.3253 1.5557

JOB |

Energies

Energy Value Units
SCF Done: -702.342701076 Eh
Zero-point correction 0.206983 Eh
Thermal correction to Energy 0.220662 Eh
Thermal correction to Enthalpy 0.221606 Eh
Thermal correction to Gibbs Free Energy 0.164577 Eh
Sum of electronic and zero-point Energies -702.135718 Eh
Sum of electronic and thermal Energies -702.122039 Eh
Sum of electronic and thermal Enthalpies -702.121095 Eh
Sum of electronic and thermal Free Energies -702.178124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0223 3.7155 0.8991 7.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2285 -87.7439 -86.1488 -7.5951 -6.4695 -1.2806

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