GENERAL INFO

Title: 000173566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 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: -644.971801363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.3575 2.2047 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6255 -61.8049 -84.2684 3.5204 2.5122 -2.2914

JOB |

Energies

Energy Value Units
SCF Done: -644.971788019 Eh
Zero-point correction 0.242090 Eh
Thermal correction to Energy 0.258291 Eh
Thermal correction to Enthalpy 0.259235 Eh
Thermal correction to Gibbs Free Energy 0.196091 Eh
Sum of electronic and zero-point Energies -644.729698 Eh
Sum of electronic and thermal Energies -644.713497 Eh
Sum of electronic and thermal Enthalpies -644.712553 Eh
Sum of electronic and thermal Free Energies -644.775697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8174 1.6823 -1.9603 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4809 -61.5736 -84.7632 -3.6130 -3.1802 0.9268

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