GENERAL INFO

Title: 000023220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -741.954942190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9862 -1.2347 -4.9196 7.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3081 -76.2495 -99.8111 10.1541 13.0876 6.2234

JOB |

Energies

Energy Value Units
SCF Done: -741.954949051 Eh
Zero-point correction 0.251410 Eh
Thermal correction to Energy 0.267723 Eh
Thermal correction to Enthalpy 0.268667 Eh
Thermal correction to Gibbs Free Energy 0.204488 Eh
Sum of electronic and zero-point Energies -741.703539 Eh
Sum of electronic and thermal Energies -741.687226 Eh
Sum of electronic and thermal Enthalpies -741.686282 Eh
Sum of electronic and thermal Free Energies -741.750461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0346 -0.9731 -4.9291 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2290 -77.3200 -97.9433 9.5851 13.1662 7.6584

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