GENERAL INFO

Title: 000004255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 3
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: -834.181534708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9420 -3.6321 -2.5562 7.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9795 -99.9673 -100.3587 -15.3736 -4.8869 -1.2814

JOB |

Energies

Energy Value Units
SCF Done: -834.181517451 Eh
Zero-point correction 0.264387 Eh
Thermal correction to Energy 0.280981 Eh
Thermal correction to Enthalpy 0.281925 Eh
Thermal correction to Gibbs Free Energy 0.218264 Eh
Sum of electronic and zero-point Energies -833.917130 Eh
Sum of electronic and thermal Energies -833.900537 Eh
Sum of electronic and thermal Enthalpies -833.899593 Eh
Sum of electronic and thermal Free Energies -833.963253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1108 -4.1448 0.7164 7.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7710 -98.9401 -99.1826 14.3590 1.9338 1.7262

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