GENERAL INFO

Title: 000135067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 4 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: -868.470341335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2741 -2.1593 -0.0001 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6531 -129.0913 -109.7228 -3.1614 -0.0009 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -868.470337119 Eh
Zero-point correction 0.189891 Eh
Thermal correction to Energy 0.203758 Eh
Thermal correction to Enthalpy 0.204702 Eh
Thermal correction to Gibbs Free Energy 0.148263 Eh
Sum of electronic and zero-point Energies -868.280447 Eh
Sum of electronic and thermal Energies -868.266579 Eh
Sum of electronic and thermal Enthalpies -868.265635 Eh
Sum of electronic and thermal Free Energies -868.322074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -2.1582 0.0001 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7059 -129.0537 -109.7228 3.5219 -0.0008 0.0029

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