GENERAL INFO

Title: 000241979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N7O
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: -728.578572729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8554 5.4962 -0.0338 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5320 -70.4264 -88.5009 -4.9542 -0.0184 -0.2554

JOB |

Energies

Energy Value Units
SCF Done: -728.578577377 Eh
Zero-point correction 0.157845 Eh
Thermal correction to Energy 0.169832 Eh
Thermal correction to Enthalpy 0.170776 Eh
Thermal correction to Gibbs Free Energy 0.119783 Eh
Sum of electronic and zero-point Energies -728.420733 Eh
Sum of electronic and thermal Energies -728.408745 Eh
Sum of electronic and thermal Enthalpies -728.407801 Eh
Sum of electronic and thermal Free Energies -728.458794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7536 5.5296 0.0002 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6248 -71.2325 -88.5032 -5.9219 0.0017 0.0004

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