GENERAL INFO

Title: 000096527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2
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: -380.495008720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1150 0.0068 -0.2647 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8739 -47.8178 -54.5353 0.0618 0.2324 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -380.495008440 Eh
Zero-point correction 0.135354 Eh
Thermal correction to Energy 0.143740 Eh
Thermal correction to Enthalpy 0.144684 Eh
Thermal correction to Gibbs Free Energy 0.101157 Eh
Sum of electronic and zero-point Energies -380.359655 Eh
Sum of electronic and thermal Energies -380.351269 Eh
Sum of electronic and thermal Enthalpies -380.350324 Eh
Sum of electronic and thermal Free Energies -380.393851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 -0.0031 -0.2610 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9750 -47.8177 -54.5380 0.0068 -0.2552 0.0010

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