GENERAL INFO

Title: 000276783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174477
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: -662.987508237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3396 -0.3755 0.2782 2.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7657 -92.1280 -79.0361 1.1194 -9.0791 2.5519

JOB |

Energies

Energy Value Units
SCF Done: -662.987492745 Eh
Zero-point correction 0.245397 Eh
Thermal correction to Energy 0.261162 Eh
Thermal correction to Enthalpy 0.262106 Eh
Thermal correction to Gibbs Free Energy 0.202517 Eh
Sum of electronic and zero-point Energies -662.742096 Eh
Sum of electronic and thermal Energies -662.726331 Eh
Sum of electronic and thermal Enthalpies -662.725387 Eh
Sum of electronic and thermal Free Energies -662.784975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3316 -0.0459 -0.5025 2.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2175 -80.0582 -91.0829 7.6639 5.6997 4.4556

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