GENERAL INFO

Title: 000001645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -455.716041034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2963 -2.4021 -0.0278 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6093 -52.8746 -64.1764 -14.5864 -0.0846 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -455.716046611 Eh
Zero-point correction 0.141688 Eh
Thermal correction to Energy 0.149961 Eh
Thermal correction to Enthalpy 0.150905 Eh
Thermal correction to Gibbs Free Energy 0.109074 Eh
Sum of electronic and zero-point Energies -455.574359 Eh
Sum of electronic and thermal Energies -455.566086 Eh
Sum of electronic and thermal Enthalpies -455.565142 Eh
Sum of electronic and thermal Free Energies -455.606973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2011 2.4899 0.0278 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4071 -53.9279 -64.1765 14.0273 0.0817 -0.0304

Report data Creative Commons License
This HTML file Creative Commons License