GENERAL INFO

Title: 000073282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 5 O 5 S 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: -2049.27790817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4904 -0.6050 -7.6442 7.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8672 -157.3985 -165.0501 -17.7354 -27.7438 4.6725

JOB |

Energies

Energy Value Units
SCF Done: -2049.27777730 Eh
Zero-point correction 0.299594 Eh
Thermal correction to Energy 0.325888 Eh
Thermal correction to Enthalpy 0.326832 Eh
Thermal correction to Gibbs Free Energy 0.238778 Eh
Sum of electronic and zero-point Energies -2048.978183 Eh
Sum of electronic and thermal Energies -2048.951889 Eh
Sum of electronic and thermal Enthalpies -2048.950945 Eh
Sum of electronic and thermal Free Energies -2049.038999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1948 5.0228 5.8122 7.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4443 -162.0206 -162.7075 32.7956 8.2076 5.3984

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