GENERAL INFO

Title: 000148258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80343
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: -741.853532818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 -1.3260 1.0601 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4122 -95.2907 -98.2211 -1.6395 10.2867 -9.4783

JOB |

Energies

Energy Value Units
SCF Done: -741.853553278 Eh
Zero-point correction 0.250437 Eh
Thermal correction to Energy 0.266165 Eh
Thermal correction to Enthalpy 0.267110 Eh
Thermal correction to Gibbs Free Energy 0.205910 Eh
Sum of electronic and zero-point Energies -741.603116 Eh
Sum of electronic and thermal Energies -741.587388 Eh
Sum of electronic and thermal Enthalpies -741.586444 Eh
Sum of electronic and thermal Free Energies -741.647643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7741 1.2286 -1.1039 1.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7077 -96.4262 -96.0800 0.7821 -10.1597 -10.0404

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