GENERAL INFO

Title: 000106675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86428
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: -990.100074384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -2.4449 -1.8761 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0038 -83.3615 -88.2342 -11.0771 13.5519 2.3037

JOB |

Energies

Energy Value Units
SCF Done: -990.100050502 Eh
Zero-point correction 0.191913 Eh
Thermal correction to Energy 0.205249 Eh
Thermal correction to Enthalpy 0.206193 Eh
Thermal correction to Gibbs Free Energy 0.150106 Eh
Sum of electronic and zero-point Energies -989.908138 Eh
Sum of electronic and thermal Energies -989.894802 Eh
Sum of electronic and thermal Enthalpies -989.893858 Eh
Sum of electronic and thermal Free Energies -989.949945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3655 -2.5681 1.7897 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8409 -84.7680 -88.9484 11.6257 14.2716 -2.9143

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