GENERAL INFO

Title: 000126542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.814784808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 -0.5211 -2.2335 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2914 -84.5145 -91.4580 -7.2558 -5.8702 1.1508

JOB |

Energies

Energy Value Units
SCF Done: -755.814814074 Eh
Zero-point correction 0.208484 Eh
Thermal correction to Energy 0.224255 Eh
Thermal correction to Enthalpy 0.225199 Eh
Thermal correction to Gibbs Free Energy 0.165031 Eh
Sum of electronic and zero-point Energies -755.606330 Eh
Sum of electronic and thermal Energies -755.590559 Eh
Sum of electronic and thermal Enthalpies -755.589615 Eh
Sum of electronic and thermal Free Energies -755.649783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4541 0.5865 -2.2560 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0475 -85.5331 -91.7527 -4.6452 5.9704 -0.9244

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