GENERAL INFO

Title: 000209531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1 S 2
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: -1312.93066728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8097 -1.1229 -0.2115 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5638 -94.3647 -95.9367 -7.8778 -4.2209 1.1161

JOB |

Energies

Energy Value Units
SCF Done: -1312.93068802 Eh
Zero-point correction 0.189508 Eh
Thermal correction to Energy 0.203067 Eh
Thermal correction to Enthalpy 0.204011 Eh
Thermal correction to Gibbs Free Energy 0.147227 Eh
Sum of electronic and zero-point Energies -1312.741180 Eh
Sum of electronic and thermal Energies -1312.727621 Eh
Sum of electronic and thermal Enthalpies -1312.726677 Eh
Sum of electronic and thermal Free Energies -1312.783461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8573 0.9137 0.1036 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3886 -94.1750 -95.1455 6.1497 4.1565 1.8222

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