GENERAL INFO

Title: 000094124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 4 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: -1139.02268933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6856 -1.0279 -0.2915 10.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6372 -80.8491 -111.2553 13.6380 -1.4442 -5.1067

JOB |

Energies

Energy Value Units
SCF Done: -1139.02269621 Eh
Zero-point correction 0.174955 Eh
Thermal correction to Energy 0.190157 Eh
Thermal correction to Enthalpy 0.191101 Eh
Thermal correction to Gibbs Free Energy 0.133364 Eh
Sum of electronic and zero-point Energies -1138.847741 Eh
Sum of electronic and thermal Energies -1138.832539 Eh
Sum of electronic and thermal Enthalpies -1138.831595 Eh
Sum of electronic and thermal Free Energies -1138.889332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7055 0.8365 0.1151 10.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6802 -79.5386 -111.9899 -11.9239 0.9661 -1.0641

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