GENERAL INFO

Title: 000145422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79347
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: -950.804584435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1088 2.6046 0.2524 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6863 -74.2319 -85.6064 -10.1708 -0.0723 -0.5222

JOB |

Energies

Energy Value Units
SCF Done: -950.804551869 Eh
Zero-point correction 0.162222 Eh
Thermal correction to Energy 0.175324 Eh
Thermal correction to Enthalpy 0.176268 Eh
Thermal correction to Gibbs Free Energy 0.120972 Eh
Sum of electronic and zero-point Energies -950.642330 Eh
Sum of electronic and thermal Energies -950.629228 Eh
Sum of electronic and thermal Enthalpies -950.628283 Eh
Sum of electronic and thermal Free Energies -950.683580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4690 1.9387 0.0109 4.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0126 -71.4223 -85.6081 -6.6948 0.0374 0.0080

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