GENERAL INFO

Title: 000194800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -1006.16140543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 1.7496 0.8933 4.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1606 -124.1502 -128.4116 2.2095 2.1673 0.6509

JOB |

Energies

Energy Value Units
SCF Done: -1006.16137114 Eh
Zero-point correction 0.344303 Eh
Thermal correction to Energy 0.366588 Eh
Thermal correction to Enthalpy 0.367532 Eh
Thermal correction to Gibbs Free Energy 0.291157 Eh
Sum of electronic and zero-point Energies -1005.817068 Eh
Sum of electronic and thermal Energies -1005.794783 Eh
Sum of electronic and thermal Enthalpies -1005.793839 Eh
Sum of electronic and thermal Free Energies -1005.870214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2480 -1.8041 0.4725 4.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6383 -123.8513 -128.2420 2.8013 -1.6747 -0.3503

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