GENERAL INFO

Title: 000246969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.966208306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 2.0827 -0.0256 2.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7018 -92.2946 -90.4480 0.6526 4.6816 -1.2480

JOB |

Energies

Energy Value Units
SCF Done: -662.966233973 Eh
Zero-point correction 0.248686 Eh
Thermal correction to Energy 0.263178 Eh
Thermal correction to Enthalpy 0.264123 Eh
Thermal correction to Gibbs Free Energy 0.205522 Eh
Sum of electronic and zero-point Energies -662.717548 Eh
Sum of electronic and thermal Energies -662.703056 Eh
Sum of electronic and thermal Enthalpies -662.702111 Eh
Sum of electronic and thermal Free Energies -662.760712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7640 -2.1121 0.2043 2.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3467 -92.1062 -90.8198 0.3094 -4.6377 1.5587

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