GENERAL INFO

Title: 000090342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109296
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: -949.672113252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0978 -5.4490 2.5519 7.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7714 -75.3741 -85.3862 -11.0504 6.7267 0.3168

JOB |

Energies

Energy Value Units
SCF Done: -949.672054702 Eh
Zero-point correction 0.155070 Eh
Thermal correction to Energy 0.166192 Eh
Thermal correction to Enthalpy 0.167136 Eh
Thermal correction to Gibbs Free Energy 0.118517 Eh
Sum of electronic and zero-point Energies -949.516984 Eh
Sum of electronic and thermal Energies -949.505863 Eh
Sum of electronic and thermal Enthalpies -949.504919 Eh
Sum of electronic and thermal Free Energies -949.553537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0806 5.1778 0.6129 7.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0231 -68.7758 -84.0290 -8.3973 -2.6530 -3.7162

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