GENERAL INFO

Title: 000034923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5 O 1
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: -622.752332484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1347 -0.6502 1.4055 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2067 -67.4372 -70.5713 -7.5300 -1.3251 -5.3842

JOB |

Energies

Energy Value Units
SCF Done: -622.752363669 Eh
Zero-point correction 0.212216 Eh
Thermal correction to Energy 0.225798 Eh
Thermal correction to Enthalpy 0.226742 Eh
Thermal correction to Gibbs Free Energy 0.170606 Eh
Sum of electronic and zero-point Energies -622.540147 Eh
Sum of electronic and thermal Energies -622.526566 Eh
Sum of electronic and thermal Enthalpies -622.525622 Eh
Sum of electronic and thermal Free Energies -622.581757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 1.6660 -0.4288 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5500 -65.2502 -75.0567 4.2789 6.1245 0.4954

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