GENERAL INFO

Title: 000145690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 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: -775.114796402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2660 1.3715 0.0011 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5828 -95.1755 -98.4501 -9.6153 -0.0072 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -775.114798078 Eh
Zero-point correction 0.167700 Eh
Thermal correction to Energy 0.179791 Eh
Thermal correction to Enthalpy 0.180735 Eh
Thermal correction to Gibbs Free Energy 0.128636 Eh
Sum of electronic and zero-point Energies -774.947098 Eh
Sum of electronic and thermal Energies -774.935007 Eh
Sum of electronic and thermal Enthalpies -774.934063 Eh
Sum of electronic and thermal Free Energies -774.986162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2710 1.3486 0.0011 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6157 -95.0708 -98.4501 -9.4005 -0.0069 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License