GENERAL INFO

Title: 000111743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 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: -849.875755976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3946 0.4730 2.0775 2.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9452 -98.1820 -117.1586 -1.7208 1.5616 -3.5951

JOB |

Energies

Energy Value Units
SCF Done: -849.875722405 Eh
Zero-point correction 0.224815 Eh
Thermal correction to Energy 0.240194 Eh
Thermal correction to Enthalpy 0.241138 Eh
Thermal correction to Gibbs Free Energy 0.181403 Eh
Sum of electronic and zero-point Energies -849.650908 Eh
Sum of electronic and thermal Energies -849.635529 Eh
Sum of electronic and thermal Enthalpies -849.634585 Eh
Sum of electronic and thermal Free Energies -849.694320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3489 0.2742 -2.1427 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7233 -97.7415 -117.6840 1.6980 0.2970 1.8970

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