GENERAL INFO

Title: 000030885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -796.363344592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7240 -5.3998 -0.0991 6.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0941 -91.7499 -92.7279 3.4633 1.2340 -5.2330

JOB |

Energies

Energy Value Units
SCF Done: -796.363345287 Eh
Zero-point correction 0.190784 Eh
Thermal correction to Energy 0.205144 Eh
Thermal correction to Enthalpy 0.206088 Eh
Thermal correction to Gibbs Free Energy 0.148106 Eh
Sum of electronic and zero-point Energies -796.172561 Eh
Sum of electronic and thermal Energies -796.158201 Eh
Sum of electronic and thermal Enthalpies -796.157257 Eh
Sum of electronic and thermal Free Energies -796.215239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8038 5.3536 0.2549 6.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3577 -91.6184 -92.9222 -3.6017 -0.8930 -5.1147

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