GENERAL INFO

Title: 000057422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -989.102500877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 3.0041 1.0773 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2763 -87.1243 -77.8737 1.5166 12.3355 1.1614

JOB |

Energies

Energy Value Units
SCF Done: -989.102514502 Eh
Zero-point correction 0.183249 Eh
Thermal correction to Energy 0.197264 Eh
Thermal correction to Enthalpy 0.198208 Eh
Thermal correction to Gibbs Free Energy 0.137964 Eh
Sum of electronic and zero-point Energies -988.919266 Eh
Sum of electronic and thermal Energies -988.905250 Eh
Sum of electronic and thermal Enthalpies -988.904306 Eh
Sum of electronic and thermal Free Energies -988.964551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 -2.6942 1.6727 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7513 -80.3257 -85.2135 -11.3840 -5.5655 4.4048

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