GENERAL INFO

Title: 000089057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -626.355668364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 0.1275 1.4952 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7040 -89.1109 -80.3800 -16.0168 5.1158 6.4991

JOB |

Energies

Energy Value Units
SCF Done: -626.355665069 Eh
Zero-point correction 0.196627 Eh
Thermal correction to Energy 0.208405 Eh
Thermal correction to Enthalpy 0.209349 Eh
Thermal correction to Gibbs Free Energy 0.157722 Eh
Sum of electronic and zero-point Energies -626.159038 Eh
Sum of electronic and thermal Energies -626.147260 Eh
Sum of electronic and thermal Enthalpies -626.146316 Eh
Sum of electronic and thermal Free Energies -626.197943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3035 -0.2742 1.2469 1.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7386 -85.4089 -78.1152 -17.0159 -4.0583 -2.4723

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