GENERAL INFO

Title: 000092938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 4
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: -985.469405979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2130 0.2636 0.1688 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9531 -135.2799 -122.3691 13.5807 8.9441 18.0326

JOB |

Energies

Energy Value Units
SCF Done: -985.469348474 Eh
Zero-point correction 0.272074 Eh
Thermal correction to Energy 0.293925 Eh
Thermal correction to Enthalpy 0.294870 Eh
Thermal correction to Gibbs Free Energy 0.218628 Eh
Sum of electronic and zero-point Energies -985.197275 Eh
Sum of electronic and thermal Energies -985.175423 Eh
Sum of electronic and thermal Enthalpies -985.174479 Eh
Sum of electronic and thermal Free Energies -985.250720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 -0.2954 -0.1142 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4842 -127.1457 -129.9603 -15.0200 -5.9159 19.3778

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