GENERAL INFO

Title: 000278685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N7
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: -615.305836667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3131 -1.8494 0.0000 2.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9434 -67.3265 -78.8053 -5.5204 -0.0001 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -615.305836837 Eh
Zero-point correction 0.146307 Eh
Thermal correction to Energy 0.156890 Eh
Thermal correction to Enthalpy 0.157834 Eh
Thermal correction to Gibbs Free Energy 0.110108 Eh
Sum of electronic and zero-point Energies -615.159530 Eh
Sum of electronic and thermal Energies -615.148947 Eh
Sum of electronic and thermal Enthalpies -615.148003 Eh
Sum of electronic and thermal Free Energies -615.195729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3471 1.8061 0.0002 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5168 -67.6054 -78.8054 -5.2477 0.0022 -0.0011

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