GENERAL INFO

Title: 000018408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1178.12222436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7500 -0.4706 -0.0035 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6971 -112.6904 -104.5500 0.2990 4.0439 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1178.12219512 Eh
Zero-point correction 0.189316 Eh
Thermal correction to Energy 0.204933 Eh
Thermal correction to Enthalpy 0.205877 Eh
Thermal correction to Gibbs Free Energy 0.142438 Eh
Sum of electronic and zero-point Energies -1177.932879 Eh
Sum of electronic and thermal Energies -1177.917262 Eh
Sum of electronic and thermal Enthalpies -1177.916318 Eh
Sum of electronic and thermal Free Energies -1177.979757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7553 -0.3952 -0.1188 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1363 -107.8250 -109.1822 -2.3716 1.6346 -4.2233

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