GENERAL INFO

Title: 000058853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -718.376564371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6465 -0.6951 0.0013 7.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8969 -93.8881 -94.8280 14.7073 -0.0063 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -718.376556823 Eh
Zero-point correction 0.191441 Eh
Thermal correction to Energy 0.207072 Eh
Thermal correction to Enthalpy 0.208016 Eh
Thermal correction to Gibbs Free Energy 0.147416 Eh
Sum of electronic and zero-point Energies -718.185116 Eh
Sum of electronic and thermal Energies -718.169485 Eh
Sum of electronic and thermal Enthalpies -718.168541 Eh
Sum of electronic and thermal Free Energies -718.229140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6133 0.9953 -0.0013 7.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1000 -95.1237 -94.8276 -15.7216 0.0065 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License