GENERAL INFO

Title: 000032346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -603.168896692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1442 -0.9315 0.0003 4.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5245 -72.8387 -80.4897 -13.0624 -0.0008 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -603.168887820 Eh
Zero-point correction 0.159537 Eh
Thermal correction to Energy 0.169992 Eh
Thermal correction to Enthalpy 0.170937 Eh
Thermal correction to Gibbs Free Energy 0.123271 Eh
Sum of electronic and zero-point Energies -603.009351 Eh
Sum of electronic and thermal Energies -602.998895 Eh
Sum of electronic and thermal Enthalpies -602.997951 Eh
Sum of electronic and thermal Free Energies -603.045616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1592 -0.8618 0.0005 4.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2282 -73.2516 -80.4896 -12.5403 0.0023 -0.0003

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