GENERAL INFO

Title: 000068124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3 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: -1063.88766510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7283 0.1534 -1.3025 7.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4045 -85.4941 -102.6803 -7.4344 9.7903 1.3283

JOB |

Energies

Energy Value Units
SCF Done: -1063.88768092 Eh
Zero-point correction 0.171049 Eh
Thermal correction to Energy 0.185179 Eh
Thermal correction to Enthalpy 0.186123 Eh
Thermal correction to Gibbs Free Energy 0.129945 Eh
Sum of electronic and zero-point Energies -1063.716632 Eh
Sum of electronic and thermal Energies -1063.702502 Eh
Sum of electronic and thermal Enthalpies -1063.701558 Eh
Sum of electronic and thermal Free Energies -1063.757736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7069 0.0266 1.4315 7.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9302 -85.2453 -103.0060 6.8801 9.0271 -1.5165

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