GENERAL INFO

Title: 000261740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O3
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: -1172.05030002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5802 3.1179 -3.7493 14.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4951 -145.4604 -146.2935 13.1678 -21.7457 -3.5305

JOB |

Energies

Energy Value Units
SCF Done: -1172.05032442 Eh
Zero-point correction 0.312284 Eh
Thermal correction to Energy 0.334206 Eh
Thermal correction to Enthalpy 0.335151 Eh
Thermal correction to Gibbs Free Energy 0.258778 Eh
Sum of electronic and zero-point Energies -1171.738040 Eh
Sum of electronic and thermal Energies -1171.716118 Eh
Sum of electronic and thermal Enthalpies -1171.715174 Eh
Sum of electronic and thermal Free Energies -1171.791547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9436 6.3740 -0.2479 14.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3200 -148.3963 -147.8634 -20.0559 -9.4155 2.0754

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