GENERAL INFO

Title: 000049607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -703.832804177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1043 1.3710 -2.1392 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9654 -78.8748 -86.2697 -1.0274 -2.3506 -3.0030

JOB |

Energies

Energy Value Units
SCF Done: -703.832784597 Eh
Zero-point correction 0.244359 Eh
Thermal correction to Energy 0.259200 Eh
Thermal correction to Enthalpy 0.260144 Eh
Thermal correction to Gibbs Free Energy 0.201693 Eh
Sum of electronic and zero-point Energies -703.588426 Eh
Sum of electronic and thermal Energies -703.573585 Eh
Sum of electronic and thermal Enthalpies -703.572640 Eh
Sum of electronic and thermal Free Energies -703.631092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0156 -2.0315 -1.6418 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6514 -77.8995 -86.9542 -0.2863 2.7764 0.4821

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