GENERAL INFO

Title: 000078566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -702.661097118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6837 0.0899 1.2047 6.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4634 -95.1826 -87.2283 11.7291 -3.1988 1.4055

JOB |

Energies

Energy Value Units
SCF Done: -702.661107806 Eh
Zero-point correction 0.221367 Eh
Thermal correction to Energy 0.236379 Eh
Thermal correction to Enthalpy 0.237324 Eh
Thermal correction to Gibbs Free Energy 0.178509 Eh
Sum of electronic and zero-point Energies -702.439741 Eh
Sum of electronic and thermal Energies -702.424728 Eh
Sum of electronic and thermal Enthalpies -702.423784 Eh
Sum of electronic and thermal Free Energies -702.482599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7123 0.0371 1.0376 6.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7871 -95.1407 -87.2353 12.1797 2.0990 -1.1598

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