GENERAL INFO

Title: 000193709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 5 O 2
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: -777.621922619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1817 1.1745 1.3791 9.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6331 -103.4374 -98.1361 -2.3581 7.7315 -11.2487

JOB |

Energies

Energy Value Units
SCF Done: -777.621896927 Eh
Zero-point correction 0.293815 Eh
Thermal correction to Energy 0.312906 Eh
Thermal correction to Enthalpy 0.313850 Eh
Thermal correction to Gibbs Free Energy 0.244556 Eh
Sum of electronic and zero-point Energies -777.328082 Eh
Sum of electronic and thermal Energies -777.308991 Eh
Sum of electronic and thermal Enthalpies -777.308047 Eh
Sum of electronic and thermal Free Energies -777.377340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1129 -1.2580 -1.7207 9.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8068 -102.0316 -98.9241 -6.7560 9.1273 9.1704

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