GENERAL INFO

Title: 000170918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1424.11857526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 -0.4385 -0.0456 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5694 -73.1238 -106.7618 -7.8512 -0.3685 -2.2105

JOB |

Energies

Energy Value Units
SCF Done: -1424.11858785 Eh
Zero-point correction 0.177993 Eh
Thermal correction to Energy 0.193316 Eh
Thermal correction to Enthalpy 0.194260 Eh
Thermal correction to Gibbs Free Energy 0.135158 Eh
Sum of electronic and zero-point Energies -1423.940595 Eh
Sum of electronic and thermal Energies -1423.925272 Eh
Sum of electronic and thermal Enthalpies -1423.924328 Eh
Sum of electronic and thermal Free Energies -1423.983430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9550 0.0581 -0.0352 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5765 -73.8245 -106.5753 7.8022 1.4818 3.3563

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