GENERAL INFO

Title: 000067248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 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: -949.714446925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0765 -1.6542 -1.1317 7.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8341 -75.1502 -85.5442 -5.2014 -7.4818 1.3769

JOB |

Energies

Energy Value Units
SCF Done: -949.714434857 Eh
Zero-point correction 0.152594 Eh
Thermal correction to Energy 0.165563 Eh
Thermal correction to Enthalpy 0.166507 Eh
Thermal correction to Gibbs Free Energy 0.113897 Eh
Sum of electronic and zero-point Energies -949.561841 Eh
Sum of electronic and thermal Energies -949.548872 Eh
Sum of electronic and thermal Enthalpies -949.547928 Eh
Sum of electronic and thermal Free Energies -949.600537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1029 1.4650 1.2244 7.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9810 -74.5300 -86.0663 5.4101 6.6303 1.0018

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