GENERAL INFO

Title: 000052913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -912.775492081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1212 -0.0036 -1.2400 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0054 -67.2558 -79.6421 -1.8404 6.3598 5.0702

JOB |

Energies

Energy Value Units
SCF Done: -912.775495431 Eh
Zero-point correction 0.156540 Eh
Thermal correction to Energy 0.168534 Eh
Thermal correction to Enthalpy 0.169479 Eh
Thermal correction to Gibbs Free Energy 0.117240 Eh
Sum of electronic and zero-point Energies -912.618955 Eh
Sum of electronic and thermal Energies -912.606961 Eh
Sum of electronic and thermal Enthalpies -912.606017 Eh
Sum of electronic and thermal Free Energies -912.658255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1093 0.3411 1.2131 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2054 -65.5287 -81.3864 0.3549 -6.1267 1.7740

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