GENERAL INFO

Title: 000250847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.589750145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4072 4.2304 0.0001 6.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7681 -53.3806 -60.7823 -9.9757 -0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -434.589768983 Eh
Zero-point correction 0.129917 Eh
Thermal correction to Energy 0.137723 Eh
Thermal correction to Enthalpy 0.138667 Eh
Thermal correction to Gibbs Free Energy 0.097335 Eh
Sum of electronic and zero-point Energies -434.459852 Eh
Sum of electronic and thermal Energies -434.452046 Eh
Sum of electronic and thermal Enthalpies -434.451102 Eh
Sum of electronic and thermal Free Energies -434.492434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2102 4.4708 -0.0001 6.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7665 -54.4778 -60.7825 10.8568 -0.0008 0.0000

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