GENERAL INFO

Title: 000032467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 2
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: -702.698182414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9076 -1.1890 1.8671 5.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4782 -91.9027 -85.3836 9.7896 10.8119 1.1148

JOB |

Energies

Energy Value Units
SCF Done: -702.698188088 Eh
Zero-point correction 0.222197 Eh
Thermal correction to Energy 0.237643 Eh
Thermal correction to Enthalpy 0.238587 Eh
Thermal correction to Gibbs Free Energy 0.178189 Eh
Sum of electronic and zero-point Energies -702.475991 Eh
Sum of electronic and thermal Energies -702.460545 Eh
Sum of electronic and thermal Enthalpies -702.459601 Eh
Sum of electronic and thermal Free Energies -702.519999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9235 -0.4832 2.1226 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1333 -90.8315 -88.0349 12.3408 4.8836 3.0320

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