GENERAL INFO

Title: 000030861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 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: -635.112298520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0780 -0.9946 0.1169 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5632 -65.3164 -74.0048 10.5209 -0.1626 0.9146

JOB |

Energies

Energy Value Units
SCF Done: -635.112279202 Eh
Zero-point correction 0.132653 Eh
Thermal correction to Energy 0.142989 Eh
Thermal correction to Enthalpy 0.143934 Eh
Thermal correction to Gibbs Free Energy 0.096433 Eh
Sum of electronic and zero-point Energies -634.979626 Eh
Sum of electronic and thermal Energies -634.969290 Eh
Sum of electronic and thermal Enthalpies -634.968346 Eh
Sum of electronic and thermal Free Energies -635.015846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0243 -1.1540 0.0028 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9825 -66.5257 -74.0601 12.2280 0.0234 0.0111

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