GENERAL INFO

Title: 000102675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 5 O 11
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: -1907.84866967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1469 -10.7896 0.4501 13.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7159 -241.1585 -212.0945 -30.7822 3.8948 -2.1140

JOB |

Energies

Energy Value Units
SCF Done: -1907.84875730 Eh
Zero-point correction 0.351595 Eh
Thermal correction to Energy 0.384034 Eh
Thermal correction to Enthalpy 0.384978 Eh
Thermal correction to Gibbs Free Energy 0.281458 Eh
Sum of electronic and zero-point Energies -1907.497162 Eh
Sum of electronic and thermal Energies -1907.464723 Eh
Sum of electronic and thermal Enthalpies -1907.463779 Eh
Sum of electronic and thermal Free Energies -1907.567300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0372 -10.0606 0.3055 13.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2517 -245.1572 -213.1377 -33.3906 7.8130 3.6148

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