GENERAL INFO

Title: 000072251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -779.022026601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 3.9927 -2.9568 4.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5808 -108.1412 -96.0403 -27.7611 -3.3375 0.2947

JOB |

Energies

Energy Value Units
SCF Done: -779.021974112 Eh
Zero-point correction 0.250232 Eh
Thermal correction to Energy 0.264973 Eh
Thermal correction to Enthalpy 0.265917 Eh
Thermal correction to Gibbs Free Energy 0.208168 Eh
Sum of electronic and zero-point Energies -778.771742 Eh
Sum of electronic and thermal Energies -778.757001 Eh
Sum of electronic and thermal Enthalpies -778.756057 Eh
Sum of electronic and thermal Free Energies -778.813807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 4.0288 2.9331 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7575 -111.5934 -96.1295 26.2091 -3.1854 -0.1605

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