GENERAL INFO

Title: 000256335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O2
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: -828.118006305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0599 -4.6397 -1.0670 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4539 -84.6129 -100.6236 7.2054 -2.8788 -5.3263

JOB |

Energies

Energy Value Units
SCF Done: -828.118013069 Eh
Zero-point correction 0.223981 Eh
Thermal correction to Energy 0.239504 Eh
Thermal correction to Enthalpy 0.240448 Eh
Thermal correction to Gibbs Free Energy 0.179079 Eh
Sum of electronic and zero-point Energies -827.894032 Eh
Sum of electronic and thermal Energies -827.878509 Eh
Sum of electronic and thermal Enthalpies -827.877565 Eh
Sum of electronic and thermal Free Energies -827.938934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8365 -4.5800 1.4537 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1983 -82.9479 -101.1307 -4.8586 -0.7035 3.7512

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