GENERAL INFO

Title: 000065773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38283
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: -874.725081241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6261 -0.6292 -0.1512 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4061 -79.8197 -72.0884 -8.9789 -2.1061 0.7835

JOB |

Energies

Energy Value Units
SCF Done: -874.725083365 Eh
Zero-point correction 0.150477 Eh
Thermal correction to Energy 0.162016 Eh
Thermal correction to Enthalpy 0.162960 Eh
Thermal correction to Gibbs Free Energy 0.111164 Eh
Sum of electronic and zero-point Energies -874.574607 Eh
Sum of electronic and thermal Energies -874.563067 Eh
Sum of electronic and thermal Enthalpies -874.562123 Eh
Sum of electronic and thermal Free Energies -874.613920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 0.6551 0.1718 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2320 -79.9597 -72.1015 8.4170 2.1133 0.6132

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