GENERAL INFO

Title: 000118780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 7
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: -655.713248601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3405 0.5225 0.8130 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3632 -70.3134 -87.7749 4.5455 7.5934 1.6624

JOB |

Energies

Energy Value Units
SCF Done: -655.713250646 Eh
Zero-point correction 0.196066 Eh
Thermal correction to Energy 0.209836 Eh
Thermal correction to Enthalpy 0.210780 Eh
Thermal correction to Gibbs Free Energy 0.155963 Eh
Sum of electronic and zero-point Energies -655.517185 Eh
Sum of electronic and thermal Energies -655.503414 Eh
Sum of electronic and thermal Enthalpies -655.502470 Eh
Sum of electronic and thermal Free Energies -655.557287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3724 0.5176 0.7186 2.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7673 -70.2333 -88.3495 4.7864 6.0567 1.2525

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