GENERAL INFO

Title: 000062228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44474
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: -702.568965348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0898 2.1592 -7.0236 8.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2023 -91.7149 -90.5591 -0.7451 -2.1668 2.4711

JOB |

Energies

Energy Value Units
SCF Done: -702.569029238 Eh
Zero-point correction 0.218743 Eh
Thermal correction to Energy 0.234014 Eh
Thermal correction to Enthalpy 0.234958 Eh
Thermal correction to Gibbs Free Energy 0.173718 Eh
Sum of electronic and zero-point Energies -702.350287 Eh
Sum of electronic and thermal Energies -702.335015 Eh
Sum of electronic and thermal Enthalpies -702.334071 Eh
Sum of electronic and thermal Free Energies -702.395312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4625 -3.6509 6.7378 8.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0491 -92.1487 -89.4245 -0.8596 1.7786 2.2199

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