GENERAL INFO

Title: 000084514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 3 O 2
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: -1122.71028358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -6.7750 0.0006 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0436 -98.5520 -90.6159 0.0053 -1.5818 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1122.71028459 Eh
Zero-point correction 0.180557 Eh
Thermal correction to Energy 0.195891 Eh
Thermal correction to Enthalpy 0.196835 Eh
Thermal correction to Gibbs Free Energy 0.135294 Eh
Sum of electronic and zero-point Energies -1122.529728 Eh
Sum of electronic and thermal Energies -1122.514394 Eh
Sum of electronic and thermal Enthalpies -1122.513450 Eh
Sum of electronic and thermal Free Energies -1122.574991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 6.7750 -0.0002 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0776 -95.1208 -90.5818 -0.0001 1.5660 -0.0001

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