GENERAL INFO

Title: 000156978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -990.059086415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9341 2.5392 1.5565 6.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2167 -83.3526 -88.0603 -11.6377 6.9754 -1.4068

JOB |

Energies

Energy Value Units
SCF Done: -990.059133092 Eh
Zero-point correction 0.191031 Eh
Thermal correction to Energy 0.204473 Eh
Thermal correction to Enthalpy 0.205417 Eh
Thermal correction to Gibbs Free Energy 0.149644 Eh
Sum of electronic and zero-point Energies -989.868103 Eh
Sum of electronic and thermal Energies -989.854660 Eh
Sum of electronic and thermal Enthalpies -989.853716 Eh
Sum of electronic and thermal Free Energies -989.909489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0854 -1.9748 -1.7748 6.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4425 -82.2947 -88.4186 12.0667 -6.0943 -0.0087

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