GENERAL INFO

Title: 000189940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 1 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: -760.234196167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7035 -2.0414 -1.3737 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3488 -61.5596 -61.7739 -10.5046 -0.7857 0.0728

JOB |

Energies

Energy Value Units
SCF Done: -760.234194032 Eh
Zero-point correction 0.117322 Eh
Thermal correction to Energy 0.126325 Eh
Thermal correction to Enthalpy 0.127269 Eh
Thermal correction to Gibbs Free Energy 0.082941 Eh
Sum of electronic and zero-point Energies -760.116872 Eh
Sum of electronic and thermal Energies -760.107869 Eh
Sum of electronic and thermal Enthalpies -760.106925 Eh
Sum of electronic and thermal Free Energies -760.151253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7323 -1.9982 1.3591 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1991 -61.5839 -61.6157 10.0307 -0.4308 -0.2663

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