GENERAL INFO

Title: 000129804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66972
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: -834.168072888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9560 5.7916 -0.3485 7.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0375 -108.8445 -94.7679 -12.6011 -3.1566 -1.7744

JOB |

Energies

Energy Value Units
SCF Done: -834.168057323 Eh
Zero-point correction 0.265400 Eh
Thermal correction to Energy 0.282065 Eh
Thermal correction to Enthalpy 0.283009 Eh
Thermal correction to Gibbs Free Energy 0.217080 Eh
Sum of electronic and zero-point Energies -833.902657 Eh
Sum of electronic and thermal Energies -833.885993 Eh
Sum of electronic and thermal Enthalpies -833.885048 Eh
Sum of electronic and thermal Free Energies -833.950978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0478 -5.7385 0.0063 7.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0634 -108.3545 -95.1590 13.1368 3.9573 -2.7370

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