GENERAL INFO

Title: 000124398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 5
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: -985.803714970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6128 1.4707 2.2246 7.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8953 -118.3972 -113.3430 13.2977 3.4513 3.7534

JOB |

Energies

Energy Value Units
SCF Done: -985.803692517 Eh
Zero-point correction 0.214577 Eh
Thermal correction to Energy 0.231022 Eh
Thermal correction to Enthalpy 0.231966 Eh
Thermal correction to Gibbs Free Energy 0.169703 Eh
Sum of electronic and zero-point Energies -985.589115 Eh
Sum of electronic and thermal Energies -985.572671 Eh
Sum of electronic and thermal Enthalpies -985.571727 Eh
Sum of electronic and thermal Free Energies -985.633989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5792 1.7564 -2.1144 7.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9729 -117.1441 -114.6992 -13.1900 1.6690 -4.0699

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