GENERAL INFO

Title: 000065148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38634
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: -831.862404824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6205 -0.0913 1.9376 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9943 -102.7047 -96.7790 -8.3014 -7.9214 8.8019

JOB |

Energies

Energy Value Units
SCF Done: -831.862408369 Eh
Zero-point correction 0.222338 Eh
Thermal correction to Energy 0.236859 Eh
Thermal correction to Enthalpy 0.237803 Eh
Thermal correction to Gibbs Free Energy 0.179912 Eh
Sum of electronic and zero-point Energies -831.640071 Eh
Sum of electronic and thermal Energies -831.625549 Eh
Sum of electronic and thermal Enthalpies -831.624605 Eh
Sum of electronic and thermal Free Energies -831.682497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5186 0.1239 2.1162 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1298 -102.5308 -94.8429 -6.1801 -6.0625 9.3261

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