GENERAL INFO

Title: 000143453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -951.782209558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4363 -2.8682 -0.2049 3.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7881 -89.3871 -92.3286 -3.8977 -1.1361 -0.1975

JOB |

Energies

Energy Value Units
SCF Done: -951.782218216 Eh
Zero-point correction 0.169444 Eh
Thermal correction to Energy 0.181880 Eh
Thermal correction to Enthalpy 0.182824 Eh
Thermal correction to Gibbs Free Energy 0.128865 Eh
Sum of electronic and zero-point Energies -951.612774 Eh
Sum of electronic and thermal Energies -951.600338 Eh
Sum of electronic and thermal Enthalpies -951.599394 Eh
Sum of electronic and thermal Free Energies -951.653353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5616 2.7637 0.0646 3.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0948 -88.4196 -92.2904 -4.3604 0.3093 -0.0703

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