GENERAL INFO

Title: 000128360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.78198339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0019 -4.7347 -0.8463 5.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2143 -102.9716 -113.0848 -9.6894 -4.3249 -1.4619

JOB |

Energies

Energy Value Units
SCF Done: -1037.78197895 Eh
Zero-point correction 0.255857 Eh
Thermal correction to Energy 0.275362 Eh
Thermal correction to Enthalpy 0.276306 Eh
Thermal correction to Gibbs Free Energy 0.206582 Eh
Sum of electronic and zero-point Energies -1037.526122 Eh
Sum of electronic and thermal Energies -1037.506617 Eh
Sum of electronic and thermal Enthalpies -1037.505673 Eh
Sum of electronic and thermal Free Energies -1037.575397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7683 4.5084 1.0135 5.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0120 -102.4372 -113.1119 11.7287 3.1193 -1.3779

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