GENERAL INFO

Title: 000153666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 10 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: -1238.70287000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7686 9.1096 -5.3155 13.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9081 -136.4562 -134.1343 -46.4832 5.7286 -8.1482

JOB |

Energies

Energy Value Units
SCF Done: -1238.70279187 Eh
Zero-point correction 0.323552 Eh
Thermal correction to Energy 0.347459 Eh
Thermal correction to Enthalpy 0.348404 Eh
Thermal correction to Gibbs Free Energy 0.270099 Eh
Sum of electronic and zero-point Energies -1238.379239 Eh
Sum of electronic and thermal Energies -1238.355332 Eh
Sum of electronic and thermal Enthalpies -1238.354388 Eh
Sum of electronic and thermal Free Energies -1238.432693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7319 -9.6138 -4.4053 13.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8582 -136.6411 -135.1733 -49.4584 -0.9434 7.7769

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