GENERAL INFO

Title: 000095897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -1060.32244868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3593 1.0936 -0.1288 9.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7822 -116.7881 -127.4235 3.7729 -4.9234 1.7235

JOB |

Energies

Energy Value Units
SCF Done: -1060.32243998 Eh
Zero-point correction 0.267147 Eh
Thermal correction to Energy 0.287784 Eh
Thermal correction to Enthalpy 0.288728 Eh
Thermal correction to Gibbs Free Energy 0.215529 Eh
Sum of electronic and zero-point Energies -1060.055293 Eh
Sum of electronic and thermal Energies -1060.034656 Eh
Sum of electronic and thermal Enthalpies -1060.033712 Eh
Sum of electronic and thermal Free Energies -1060.106911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3636 -1.0623 0.0907 9.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6600 -116.9926 -127.2914 -3.8622 4.6948 2.1190

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