GENERAL INFO

Title: 000142405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -875.679040188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7940 0.6203 -0.1508 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6353 -70.3916 -80.2591 10.4511 1.5477 0.7357

JOB |

Energies

Energy Value Units
SCF Done: -875.679050733 Eh
Zero-point correction 0.158015 Eh
Thermal correction to Energy 0.170172 Eh
Thermal correction to Enthalpy 0.171116 Eh
Thermal correction to Gibbs Free Energy 0.118069 Eh
Sum of electronic and zero-point Energies -875.521036 Eh
Sum of electronic and thermal Energies -875.508879 Eh
Sum of electronic and thermal Enthalpies -875.507935 Eh
Sum of electronic and thermal Free Energies -875.560981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7811 -0.7275 0.0154 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1183 -69.8550 -80.2765 -10.2623 0.0245 0.0364

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