GENERAL INFO

Title: 000019954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4
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: -605.262733534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9344 -0.1085 -0.0210 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6876 -84.0625 -76.1969 2.8486 -0.1634 0.3344

JOB |

Energies

Energy Value Units
SCF Done: -605.262732354 Eh
Zero-point correction 0.187347 Eh
Thermal correction to Energy 0.197986 Eh
Thermal correction to Enthalpy 0.198930 Eh
Thermal correction to Gibbs Free Energy 0.149170 Eh
Sum of electronic and zero-point Energies -605.075385 Eh
Sum of electronic and thermal Energies -605.064746 Eh
Sum of electronic and thermal Enthalpies -605.063802 Eh
Sum of electronic and thermal Free Energies -605.113562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9350 0.0829 -0.0221 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6310 -84.1117 -76.1825 2.8870 0.0344 -0.0015

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