GENERAL INFO

Title: 000142535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 10
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: -702.468438070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0006 -0.0233 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8988 -81.8150 -76.8372 32.0395 -0.9234 0.7255

JOB |

Energies

Energy Value Units
SCF Done: -702.468432819 Eh
Zero-point correction 0.132146 Eh
Thermal correction to Energy 0.144841 Eh
Thermal correction to Enthalpy 0.145785 Eh
Thermal correction to Gibbs Free Energy 0.090722 Eh
Sum of electronic and zero-point Energies -702.336287 Eh
Sum of electronic and thermal Energies -702.323592 Eh
Sum of electronic and thermal Enthalpies -702.322648 Eh
Sum of electronic and thermal Free Energies -702.377710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0002 0.0232 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7509 -83.9936 -76.8076 -32.5546 0.0064 -0.0091

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