GENERAL INFO

Title: 000131059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4
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: -720.624762894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9318 -3.4092 0.7972 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3985 -104.1184 -95.9704 8.8346 -3.4849 -1.9724

JOB |

Energies

Energy Value Units
SCF Done: -720.624812496 Eh
Zero-point correction 0.224964 Eh
Thermal correction to Energy 0.240151 Eh
Thermal correction to Enthalpy 0.241095 Eh
Thermal correction to Gibbs Free Energy 0.181406 Eh
Sum of electronic and zero-point Energies -720.399848 Eh
Sum of electronic and thermal Energies -720.384662 Eh
Sum of electronic and thermal Enthalpies -720.383717 Eh
Sum of electronic and thermal Free Energies -720.443407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 3.3684 -0.2152 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2217 -105.7436 -96.7667 -10.1966 1.1263 -4.1984

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