GENERAL INFO

Title: 000178647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 5 O 1
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: -1080.94248051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 2.1461 -0.0275 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4772 -100.9054 -88.4274 15.1678 0.0186 -0.0302

JOB |

Energies

Energy Value Units
SCF Done: -1080.94241912 Eh
Zero-point correction 0.178554 Eh
Thermal correction to Energy 0.191496 Eh
Thermal correction to Enthalpy 0.192440 Eh
Thermal correction to Gibbs Free Energy 0.137656 Eh
Sum of electronic and zero-point Energies -1080.763865 Eh
Sum of electronic and thermal Energies -1080.750923 Eh
Sum of electronic and thermal Enthalpies -1080.749979 Eh
Sum of electronic and thermal Free Energies -1080.804763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1588 1.9184 0.0277 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5414 -90.9108 -88.4265 -21.1193 0.0211 0.0378

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