GENERAL INFO

Title: 000096790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -607.695196495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0128 0.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6042 -77.8698 -86.2761 10.1633 0.0008 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -607.695197477 Eh
Zero-point correction 0.229019 Eh
Thermal correction to Energy 0.242297 Eh
Thermal correction to Enthalpy 0.243241 Eh
Thermal correction to Gibbs Free Energy 0.188546 Eh
Sum of electronic and zero-point Energies -607.466178 Eh
Sum of electronic and thermal Energies -607.452901 Eh
Sum of electronic and thermal Enthalpies -607.451957 Eh
Sum of electronic and thermal Free Energies -607.506651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0128 0.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5464 -77.9275 -86.2761 10.1252 -0.0005 -0.0001

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