GENERAL INFO

Title: 000276026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.03379545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5908 -0.8583 -0.0004 6.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8370 -113.1498 -110.5751 -21.4410 0.0147 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1311.03380559 Eh
Zero-point correction 0.196267 Eh
Thermal correction to Energy 0.212226 Eh
Thermal correction to Enthalpy 0.213170 Eh
Thermal correction to Gibbs Free Energy 0.150913 Eh
Sum of electronic and zero-point Energies -1310.837539 Eh
Sum of electronic and thermal Energies -1310.821580 Eh
Sum of electronic and thermal Enthalpies -1310.820636 Eh
Sum of electronic and thermal Free Energies -1310.882892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6211 0.5777 0.0010 6.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7055 -114.8775 -110.5752 -22.2326 -0.0041 0.0026

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