GENERAL INFO

Title: 000174599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 O 3
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: -1234.46246208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8945 1.2319 0.7704 1.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8050 -124.7925 -159.8436 0.0117 -3.2568 -5.6459

JOB |

Energies

Energy Value Units
SCF Done: -1234.46241490 Eh
Zero-point correction 0.375840 Eh
Thermal correction to Energy 0.401252 Eh
Thermal correction to Enthalpy 0.402196 Eh
Thermal correction to Gibbs Free Energy 0.317467 Eh
Sum of electronic and zero-point Energies -1234.086575 Eh
Sum of electronic and thermal Energies -1234.061163 Eh
Sum of electronic and thermal Enthalpies -1234.060219 Eh
Sum of electronic and thermal Free Energies -1234.144948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0017 1.0979 0.8382 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7739 -124.5627 -160.2771 0.0240 -2.7677 -4.0429

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