GENERAL INFO

Title: 000284665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4S
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: -1504.65295605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1910 -2.5639 1.6553 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1271 -154.8213 -152.4972 -2.8139 11.3624 2.1469

JOB |

Energies

Energy Value Units
SCF Done: -1504.65292080 Eh
Zero-point correction 0.347311 Eh
Thermal correction to Energy 0.372039 Eh
Thermal correction to Enthalpy 0.372983 Eh
Thermal correction to Gibbs Free Energy 0.290744 Eh
Sum of electronic and zero-point Energies -1504.305610 Eh
Sum of electronic and thermal Energies -1504.280882 Eh
Sum of electronic and thermal Enthalpies -1504.279938 Eh
Sum of electronic and thermal Free Energies -1504.362177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1953 2.7494 -1.3173 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9063 -154.5508 -153.8465 5.5398 -7.5658 2.3651

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