GENERAL INFO

Title: 000067477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3
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: -548.772415997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8494 0.3026 0.0005 6.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8043 -61.1549 -78.9744 3.2522 0.0008 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -548.772417242 Eh
Zero-point correction 0.149111 Eh
Thermal correction to Energy 0.157745 Eh
Thermal correction to Enthalpy 0.158689 Eh
Thermal correction to Gibbs Free Energy 0.115252 Eh
Sum of electronic and zero-point Energies -548.623306 Eh
Sum of electronic and thermal Energies -548.614672 Eh
Sum of electronic and thermal Enthalpies -548.613728 Eh
Sum of electronic and thermal Free Energies -548.657165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8502 0.2853 0.0005 6.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0840 -61.1319 -78.9744 3.1049 0.0013 0.0016

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