GENERAL INFO

Title: 000146699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78494
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: -702.636729452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6128 -0.1369 -0.0270 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6306 -94.0533 -90.7462 7.9943 -1.4474 0.1623

JOB |

Energies

Energy Value Units
SCF Done: -702.636726129 Eh
Zero-point correction 0.221234 Eh
Thermal correction to Energy 0.236141 Eh
Thermal correction to Enthalpy 0.237086 Eh
Thermal correction to Gibbs Free Energy 0.178119 Eh
Sum of electronic and zero-point Energies -702.415492 Eh
Sum of electronic and thermal Energies -702.400585 Eh
Sum of electronic and thermal Enthalpies -702.399641 Eh
Sum of electronic and thermal Free Energies -702.458607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6162 -0.0885 0.0203 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0978 -94.5227 -90.7332 -7.4855 -1.4977 -0.1596

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