GENERAL INFO

Title: 000086717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58388
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: -874.709622901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3212 0.1221 -1.8597 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2011 -67.5923 -73.5508 -1.2500 -3.8953 4.9615

JOB |

Energies

Energy Value Units
SCF Done: -874.709605639 Eh
Zero-point correction 0.151288 Eh
Thermal correction to Energy 0.162647 Eh
Thermal correction to Enthalpy 0.163591 Eh
Thermal correction to Gibbs Free Energy 0.112169 Eh
Sum of electronic and zero-point Energies -874.558318 Eh
Sum of electronic and thermal Energies -874.546959 Eh
Sum of electronic and thermal Enthalpies -874.546015 Eh
Sum of electronic and thermal Free Energies -874.597437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9380 -0.7676 -1.9365 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7927 -65.8419 -76.9858 -3.3008 -2.5173 0.8173

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