GENERAL INFO

Title: 000156652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 3
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: -777.689456860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0514 -2.1315 -3.1184 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4312 -96.3149 -92.0223 13.4294 -14.6454 0.0812

JOB |

Energies

Energy Value Units
SCF Done: -777.689442332 Eh
Zero-point correction 0.223807 Eh
Thermal correction to Energy 0.239799 Eh
Thermal correction to Enthalpy 0.240743 Eh
Thermal correction to Gibbs Free Energy 0.177629 Eh
Sum of electronic and zero-point Energies -777.465636 Eh
Sum of electronic and thermal Energies -777.449643 Eh
Sum of electronic and thermal Enthalpies -777.448699 Eh
Sum of electronic and thermal Free Energies -777.511813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0888 2.5627 2.7334 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9649 -96.7601 -94.2835 -12.2173 18.2418 2.3357

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