GENERAL INFO

Title: 000070970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2 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: -874.548352770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9115 3.8239 -2.7791 6.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5482 -70.3130 -72.8409 5.3913 -6.5493 1.8529

JOB |

Energies

Energy Value Units
SCF Done: -874.548346731 Eh
Zero-point correction 0.148199 Eh
Thermal correction to Energy 0.159859 Eh
Thermal correction to Enthalpy 0.160803 Eh
Thermal correction to Gibbs Free Energy 0.109582 Eh
Sum of electronic and zero-point Energies -874.400148 Eh
Sum of electronic and thermal Energies -874.388488 Eh
Sum of electronic and thermal Enthalpies -874.387544 Eh
Sum of electronic and thermal Free Energies -874.438765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1357 -2.4029 3.8421 6.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1667 -69.9175 -72.7008 -1.8861 5.9758 0.5961

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