GENERAL INFO

Title: 000297255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N6
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: -676.493819500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1755 0.9995 0.0385 1.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9982 -75.6181 -91.0000 17.6487 0.4757 0.4080

JOB |

Energies

Energy Value Units
SCF Done: -676.493816571 Eh
Zero-point correction 0.189057 Eh
Thermal correction to Energy 0.202183 Eh
Thermal correction to Enthalpy 0.203127 Eh
Thermal correction to Gibbs Free Energy 0.147612 Eh
Sum of electronic and zero-point Energies -676.304760 Eh
Sum of electronic and thermal Energies -676.291634 Eh
Sum of electronic and thermal Enthalpies -676.290689 Eh
Sum of electronic and thermal Free Energies -676.346204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 1.0218 -0.0028 1.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1123 -76.2869 -91.0111 17.5995 -0.0272 0.0263

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