GENERAL INFO

Title: 000279033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O
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: -891.480982097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2095 0.9175 1.5456 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1277 -119.1653 -113.5699 3.4104 8.8564 3.8881

JOB |

Energies

Energy Value Units
SCF Done: -891.480971277 Eh
Zero-point correction 0.293286 Eh
Thermal correction to Energy 0.312988 Eh
Thermal correction to Enthalpy 0.313933 Eh
Thermal correction to Gibbs Free Energy 0.243455 Eh
Sum of electronic and zero-point Energies -891.187685 Eh
Sum of electronic and thermal Energies -891.167983 Eh
Sum of electronic and thermal Enthalpies -891.167039 Eh
Sum of electronic and thermal Free Energies -891.237517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2261 -1.7831 0.0973 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0589 -111.6944 -121.1634 -8.9714 0.2318 -0.2480

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