GENERAL INFO

Title: 000152657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -472.880281696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8226 1.4158 1.3661 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0488 -59.1897 -56.1844 -8.4261 14.2247 -4.6964

JOB |

Energies

Energy Value Units
SCF Done: -472.880276317 Eh
Zero-point correction 0.150255 Eh
Thermal correction to Energy 0.160224 Eh
Thermal correction to Enthalpy 0.161169 Eh
Thermal correction to Gibbs Free Energy 0.113689 Eh
Sum of electronic and zero-point Energies -472.730022 Eh
Sum of electronic and thermal Energies -472.720052 Eh
Sum of electronic and thermal Enthalpies -472.719108 Eh
Sum of electronic and thermal Free Energies -472.766588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0297 -0.7020 1.7308 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1707 -55.9664 -58.7601 -13.5414 -8.3516 5.4520

Report data Creative Commons License
This HTML file Creative Commons License