GENERAL INFO

Title: 000184079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3 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: -1235.68268886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3044 4.0401 2.7131 6.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8982 -125.4852 -116.6019 23.3107 -1.4720 -3.0405

JOB |

Energies

Energy Value Units
SCF Done: -1235.68270041 Eh
Zero-point correction 0.247455 Eh
Thermal correction to Energy 0.266670 Eh
Thermal correction to Enthalpy 0.267615 Eh
Thermal correction to Gibbs Free Energy 0.197236 Eh
Sum of electronic and zero-point Energies -1235.435245 Eh
Sum of electronic and thermal Energies -1235.416030 Eh
Sum of electronic and thermal Enthalpies -1235.415086 Eh
Sum of electronic and thermal Free Energies -1235.485464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 4.1315 -2.9379 6.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5649 -121.8810 -116.8002 -24.0008 -0.2128 2.8657

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