GENERAL INFO

Title: 000198667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.812977239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 0.9092 1.6266 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0788 -88.2169 -94.4802 3.2225 -10.4663 2.7023

JOB |

Energies

Energy Value Units
SCF Done: -988.812925233 Eh
Zero-point correction 0.168622 Eh
Thermal correction to Energy 0.180869 Eh
Thermal correction to Enthalpy 0.181814 Eh
Thermal correction to Gibbs Free Energy 0.128382 Eh
Sum of electronic and zero-point Energies -988.644303 Eh
Sum of electronic and thermal Energies -988.632056 Eh
Sum of electronic and thermal Enthalpies -988.631112 Eh
Sum of electronic and thermal Free Energies -988.684543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4616 -0.3552 -1.8500 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9924 -88.5253 -92.3219 -9.6876 8.8789 3.2515

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