GENERAL INFO

Title: 000131877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 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: -1191.76003962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6753 -2.1508 -0.2926 5.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5703 -129.2482 -146.1475 7.7090 -6.4486 -1.5647

JOB |

Energies

Energy Value Units
SCF Done: -1191.76003532 Eh
Zero-point correction 0.296317 Eh
Thermal correction to Energy 0.318972 Eh
Thermal correction to Enthalpy 0.319916 Eh
Thermal correction to Gibbs Free Energy 0.239119 Eh
Sum of electronic and zero-point Energies -1191.463718 Eh
Sum of electronic and thermal Energies -1191.441064 Eh
Sum of electronic and thermal Enthalpies -1191.440119 Eh
Sum of electronic and thermal Free Energies -1191.520917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6330 -2.1639 0.6569 5.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0268 -128.5217 -146.3141 -7.1465 -5.8967 -1.0924

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