GENERAL INFO

Title: 000032850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -589.465327136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4960 3.1279 -3.5331 6.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7201 -78.8181 -70.3346 5.6593 -3.0302 9.1497

JOB |

Energies

Energy Value Units
SCF Done: -589.465268844 Eh
Zero-point correction 0.212913 Eh
Thermal correction to Energy 0.225956 Eh
Thermal correction to Enthalpy 0.226901 Eh
Thermal correction to Gibbs Free Energy 0.171173 Eh
Sum of electronic and zero-point Energies -589.252356 Eh
Sum of electronic and thermal Energies -589.239312 Eh
Sum of electronic and thermal Enthalpies -589.238368 Eh
Sum of electronic and thermal Free Energies -589.294095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3122 -4.8870 0.0018 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9877 -82.4463 -65.7518 6.2415 -2.5683 4.6576

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