GENERAL INFO

Title: 000178982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -720.138361018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4622 -1.4128 -0.4282 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1928 -83.6893 -77.8966 1.3261 1.0342 1.6940

JOB |

Energies

Energy Value Units
SCF Done: -720.138445164 Eh
Zero-point correction 0.249121 Eh
Thermal correction to Energy 0.264477 Eh
Thermal correction to Enthalpy 0.265421 Eh
Thermal correction to Gibbs Free Energy 0.208153 Eh
Sum of electronic and zero-point Energies -719.889324 Eh
Sum of electronic and thermal Energies -719.873968 Eh
Sum of electronic and thermal Enthalpies -719.873024 Eh
Sum of electronic and thermal Free Energies -719.930292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7218 -0.5566 -0.0513 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8835 -83.6914 -77.4457 -0.4805 -1.0219 -1.0724

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