GENERAL INFO

Title: 000089500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -950.788795311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 4.6085 0.7719 5.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4064 -96.6640 -80.0583 1.0230 -4.7660 0.3687

JOB |

Energies

Energy Value Units
SCF Done: -950.788790120 Eh
Zero-point correction 0.160244 Eh
Thermal correction to Energy 0.173700 Eh
Thermal correction to Enthalpy 0.174645 Eh
Thermal correction to Gibbs Free Energy 0.117317 Eh
Sum of electronic and zero-point Energies -950.628547 Eh
Sum of electronic and thermal Energies -950.615090 Eh
Sum of electronic and thermal Enthalpies -950.614146 Eh
Sum of electronic and thermal Free Energies -950.671473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7393 -4.8704 -0.6643 5.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3693 -99.3659 -80.5374 2.7677 4.3299 0.7955

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