GENERAL INFO

Title: 000251576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4S
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: -1502.36367732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1119 -2.7835 -5.0507 6.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6195 -149.1339 -162.3999 21.1166 -14.8575 -10.9934

JOB |

Energies

Energy Value Units
SCF Done: -1502.36367099 Eh
Zero-point correction 0.303114 Eh
Thermal correction to Energy 0.326904 Eh
Thermal correction to Enthalpy 0.327848 Eh
Thermal correction to Gibbs Free Energy 0.246122 Eh
Sum of electronic and zero-point Energies -1502.060557 Eh
Sum of electronic and thermal Energies -1502.036767 Eh
Sum of electronic and thermal Enthalpies -1502.035823 Eh
Sum of electronic and thermal Free Energies -1502.117549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3448 3.7357 -4.2198 6.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4843 -155.3776 -161.9077 16.4264 12.5561 9.1091

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