GENERAL INFO

Title: 000039237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26406
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: -990.086970229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3570 -0.2813 -1.6186 2.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5125 -88.9790 -91.4872 2.1927 -0.2417 5.6823

JOB |

Energies

Energy Value Units
SCF Done: -990.086986179 Eh
Zero-point correction 0.192689 Eh
Thermal correction to Energy 0.205460 Eh
Thermal correction to Enthalpy 0.206404 Eh
Thermal correction to Gibbs Free Energy 0.151804 Eh
Sum of electronic and zero-point Energies -989.894298 Eh
Sum of electronic and thermal Energies -989.881526 Eh
Sum of electronic and thermal Enthalpies -989.880582 Eh
Sum of electronic and thermal Free Energies -989.935182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3145 0.0597 -1.6758 2.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0399 -91.3405 -88.6922 1.8114 0.5172 5.6043

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