GENERAL INFO

Title: 000003043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -831.869766382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5843 -9.5004 0.2579 12.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9174 -96.7897 -96.8865 -11.3116 -14.5931 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -831.869755763 Eh
Zero-point correction 0.222482 Eh
Thermal correction to Energy 0.237202 Eh
Thermal correction to Enthalpy 0.238146 Eh
Thermal correction to Gibbs Free Energy 0.177565 Eh
Sum of electronic and zero-point Energies -831.647273 Eh
Sum of electronic and thermal Energies -831.632554 Eh
Sum of electronic and thermal Enthalpies -831.631610 Eh
Sum of electronic and thermal Free Energies -831.692191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4041 9.6447 0.0517 12.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0808 -97.5161 -96.4342 -13.7943 14.2164 0.1163

Report data Creative Commons License
This HTML file Creative Commons License