GENERAL INFO

Title: 000072214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -887.157163900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 -0.6184 0.2056 0.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4438 -124.7698 -106.7149 -15.6343 -1.8428 4.1792

JOB |

Energies

Energy Value Units
SCF Done: -887.157187088 Eh
Zero-point correction 0.238955 Eh
Thermal correction to Energy 0.254974 Eh
Thermal correction to Enthalpy 0.255918 Eh
Thermal correction to Gibbs Free Energy 0.194712 Eh
Sum of electronic and zero-point Energies -886.918232 Eh
Sum of electronic and thermal Energies -886.902213 Eh
Sum of electronic and thermal Enthalpies -886.901269 Eh
Sum of electronic and thermal Free Energies -886.962475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2525 -0.6164 0.1822 0.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3804 -123.5342 -106.0579 -17.5512 -3.4958 4.0117

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