GENERAL INFO

Title: 000165600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 2
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: -867.315023150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -1.1647 -3.1641 3.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0576 -98.1654 -102.6403 -5.5951 12.1563 4.2206

JOB |

Energies

Energy Value Units
SCF Done: -867.315013745 Eh
Zero-point correction 0.251916 Eh
Thermal correction to Energy 0.268283 Eh
Thermal correction to Enthalpy 0.269227 Eh
Thermal correction to Gibbs Free Energy 0.206700 Eh
Sum of electronic and zero-point Energies -867.063098 Eh
Sum of electronic and thermal Energies -867.046731 Eh
Sum of electronic and thermal Enthalpies -867.045786 Eh
Sum of electronic and thermal Free Energies -867.108314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3527 -0.5114 -3.3580 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0998 -100.3225 -100.2151 -8.4334 9.4311 4.3416

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