GENERAL INFO

Title: 000074258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1136.45998267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -2.0747 0.9739 2.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1994 -154.0867 -132.4962 -29.5648 -3.4335 -11.7112

JOB |

Energies

Energy Value Units
SCF Done: -1136.45988725 Eh
Zero-point correction 0.277897 Eh
Thermal correction to Energy 0.299723 Eh
Thermal correction to Enthalpy 0.300667 Eh
Thermal correction to Gibbs Free Energy 0.222862 Eh
Sum of electronic and zero-point Energies -1136.181990 Eh
Sum of electronic and thermal Energies -1136.160164 Eh
Sum of electronic and thermal Enthalpies -1136.159220 Eh
Sum of electronic and thermal Free Energies -1136.237026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 -2.4536 -0.4022 2.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1455 -140.8066 -137.4293 24.3291 -9.6367 11.9954

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