GENERAL INFO

Title: 000293189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S
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: -1427.42401247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4539 -1.9376 -5.8427 7.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2003 -149.0801 -145.0687 -25.7984 4.8144 -2.3993

JOB |

Energies

Energy Value Units
SCF Done: -1427.42396199 Eh
Zero-point correction 0.313832 Eh
Thermal correction to Energy 0.336826 Eh
Thermal correction to Enthalpy 0.337770 Eh
Thermal correction to Gibbs Free Energy 0.259362 Eh
Sum of electronic and zero-point Energies -1427.110130 Eh
Sum of electronic and thermal Energies -1427.087136 Eh
Sum of electronic and thermal Enthalpies -1427.086192 Eh
Sum of electronic and thermal Free Energies -1427.164600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 1.8401 -6.1100 7.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3314 -151.9491 -145.4443 -23.2963 -4.6966 2.9577

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