GENERAL INFO

Title: 000077911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.721572066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 2.3928 -0.0008 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8048 -48.2764 -55.2744 1.3516 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -397.721572052 Eh
Zero-point correction 0.146479 Eh
Thermal correction to Energy 0.154463 Eh
Thermal correction to Enthalpy 0.155407 Eh
Thermal correction to Gibbs Free Energy 0.113954 Eh
Sum of electronic and zero-point Energies -397.575093 Eh
Sum of electronic and thermal Energies -397.567109 Eh
Sum of electronic and thermal Enthalpies -397.566165 Eh
Sum of electronic and thermal Free Energies -397.607618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 2.3928 0.0008 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7952 -48.3974 -55.2744 -1.0831 0.0010 0.0009

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