GENERAL INFO

Title: 000144308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1 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: -913.783754905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6939 3.5949 -0.1253 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7827 -74.3536 -84.9192 -7.2521 0.2628 -0.6131

JOB |

Energies

Energy Value Units
SCF Done: -913.783733160 Eh
Zero-point correction 0.168779 Eh
Thermal correction to Energy 0.178859 Eh
Thermal correction to Enthalpy 0.179803 Eh
Thermal correction to Gibbs Free Energy 0.133245 Eh
Sum of electronic and zero-point Energies -913.614954 Eh
Sum of electronic and thermal Energies -913.604874 Eh
Sum of electronic and thermal Enthalpies -913.603930 Eh
Sum of electronic and thermal Free Energies -913.650489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6438 2.2393 -0.0814 5.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9879 -71.2739 -84.9283 -0.1133 -0.0235 -0.5617

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