GENERAL INFO

Title: 000021589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14237
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: -626.328669367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1977 -2.2027 -2.5326 4.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5126 -68.8122 -87.6598 -1.3868 2.1103 5.7943

JOB |

Energies

Energy Value Units
SCF Done: -626.328668234 Eh
Zero-point correction 0.198187 Eh
Thermal correction to Energy 0.210831 Eh
Thermal correction to Enthalpy 0.211775 Eh
Thermal correction to Gibbs Free Energy 0.157547 Eh
Sum of electronic and zero-point Energies -626.130481 Eh
Sum of electronic and thermal Energies -626.117837 Eh
Sum of electronic and thermal Enthalpies -626.116893 Eh
Sum of electronic and thermal Free Energies -626.171121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3155 2.6503 1.8648 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0786 -67.2064 -87.7314 1.6736 -1.5153 3.4904

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