GENERAL INFO

Title: 000106064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 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: -949.422242631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9731 -0.7991 -1.7588 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4591 -126.6794 -115.7606 3.5888 13.8738 5.4888

JOB |

Energies

Energy Value Units
SCF Done: -949.422279813 Eh
Zero-point correction 0.288466 Eh
Thermal correction to Energy 0.308757 Eh
Thermal correction to Enthalpy 0.309701 Eh
Thermal correction to Gibbs Free Energy 0.237612 Eh
Sum of electronic and zero-point Energies -949.133813 Eh
Sum of electronic and thermal Energies -949.113523 Eh
Sum of electronic and thermal Enthalpies -949.112579 Eh
Sum of electronic and thermal Free Energies -949.184668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9907 1.9036 -0.0119 3.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8519 -113.0449 -129.0134 14.3618 0.0245 0.0089

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