GENERAL INFO

Title: 000148238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 7
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: -923.314502126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2136 -0.7457 0.0415 1.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0380 -116.5260 -129.9177 35.1699 0.0089 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -923.314506419 Eh
Zero-point correction 0.258143 Eh
Thermal correction to Energy 0.274278 Eh
Thermal correction to Enthalpy 0.275222 Eh
Thermal correction to Gibbs Free Energy 0.214259 Eh
Sum of electronic and zero-point Energies -923.056364 Eh
Sum of electronic and thermal Energies -923.040228 Eh
Sum of electronic and thermal Enthalpies -923.039284 Eh
Sum of electronic and thermal Free Energies -923.100248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 -0.7560 0.0415 1.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4408 -117.1508 -129.9176 34.6820 0.0090 -0.0260

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