GENERAL INFO

Title: 000124877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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

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Energies

Energy Value Units
SCF Done: -1002.72829683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4458 5.7136 0.1263 10.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5300 -101.6043 -114.4193 -22.4371 0.4159 14.1226

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Energies

Energy Value Units
SCF Done: -1002.72831969 Eh
Zero-point correction 0.292543 Eh
Thermal correction to Energy 0.312479 Eh
Thermal correction to Enthalpy 0.313423 Eh
Thermal correction to Gibbs Free Energy 0.243156 Eh
Sum of electronic and zero-point Energies -1002.435777 Eh
Sum of electronic and thermal Energies -1002.415841 Eh
Sum of electronic and thermal Enthalpies -1002.414897 Eh
Sum of electronic and thermal Free Energies -1002.485164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6173 4.1470 -3.5401 10.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8935 -95.5759 -120.0906 -16.7603 15.7144 -7.4231

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