GENERAL INFO

Title: 000227575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.542836345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0463 3.3696 -3.0792 12.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9866 -78.8738 -83.1865 -5.7264 4.4497 -0.2553

JOB |

Energies

Energy Value Units
SCF Done: -643.542825938 Eh
Zero-point correction 0.206913 Eh
Thermal correction to Energy 0.220025 Eh
Thermal correction to Enthalpy 0.220970 Eh
Thermal correction to Gibbs Free Energy 0.165687 Eh
Sum of electronic and zero-point Energies -643.335913 Eh
Sum of electronic and thermal Energies -643.322801 Eh
Sum of electronic and thermal Enthalpies -643.321856 Eh
Sum of electronic and thermal Free Energies -643.377139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1064 2.8244 -3.3768 12.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1712 -78.9155 -83.0614 -5.5931 5.5952 -0.6940

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